Name |
Formula |
Alpha Formula |
Edge |
Filename |
Citation |
Perflurocyclohexane |
c-C6F12 |
C6F12 |
C 1s |
fd-0cckk.os |
RI&88 |
Perflurocyclohexane |
c-C6F12 |
C6F12 |
F 1s |
fd-0ffkk.os |
IM&88 |
perfluorohexane |
C6F14 |
C6F14 |
C 1s |
fh-0cckk.os |
RI&88 |
perfluorohexane |
C6F14 |
C6F14 |
F 1s |
fh-0ffkk.os |
IM&88 |
Difluorobenzene |
c-C6H4F2 |
C6F2H4 |
C 1s |
df-0cckk.os |
HF&87 |
Difluorobenzene |
c-C6H4F2 |
C6F2H4 |
F 1s |
df-0ffkk.os |
HF&87 |
Trifluorobenzene(1,3,5-) |
c-C6F3H3 |
C6F3H3 |
C 1s |
tf-0cckk.os |
HF&87 |
Trifluorobenzene(1,3,5-) |
c-C6F3H3 |
C6F3H3 |
F 1s |
tf-0ffkk.os |
HF&87 |
Tetrafluorobenzene |
c-C6F4H2 |
C6F4H2 |
C 1s |
tb-0cckk.os |
HF&87 |
Tetrafluorobenzene |
c-C6F4H2 |
C6F4H2 |
F 1s |
tb-0ffkk.os |
HF&87 |
Pentafluorobenzene |
c-C6F5H |
C6F5H |
C 1s |
pf-0cckk.os |
HF&87 |
Pentafluorobenzene |
c-C6F5H |
C6F5H |
F 1s |
pf-0ffkk.os |
HF&87 |
Hexafluorobenzene |
c-C6F6 |
C6F6 |
C 1s |
hf-0cckk.os |
HF&87 |
Hexafluorobenzene |
c-C6F6 |
C6F6 |
F 1s |
hf-0ffkk.os |
HF&87 |
monofluorobenzene |
c-C6H5F |
C6FH5 |
C 1s |
ob-0cckk.os |
HF&87 |
monofluorobenzene |
c-C6H5F |
C6FH5 |
F 1s |
ob-0ffkk.os |
HF&87 |
Cyclohexane |
c-C6H10 |
C6H10 |
C 1s |
hg-0cckk.os |
HN&86 |
Dimethyl
cyclobutene |
C6H10 |
C6H10 |
C 1s |
ya-0cckk.os |
EL+98 |
glycl-glycine |
(CO2H)CH(Me)NHCOCH(Me) |
C6H10N2O2 |
C1s |
gg-0cckk.OS |
|
glycl-glycine |
(CO2H)CH(Me)NHCOCH(Me) |
C6H10N2O2 |
N1s |
gg-0nnkk.OS |
|
glycl-glycine |
(CO2H)CH(Me)NHCOCH(Me) |
C6H10N2O2 |
O1s |
gg-0ookk.OS |
|
4-HEXEN-3-ONE |
C2H5(CO)C2H2(ME) |
C6H10O |
C1s |
ke-0cckk.os |
|
4-HEXEN-3-ONE |
C2H5(CO)C2H2(ME) |
C6H10O |
O1s |
ke-0ookk.os |
|
cyclohexanone |
c-C6H10O |
C6H10O |
C 1s |
kd-0cckk.os |
FH94 |
cyclohexanone |
c-C6H10O |
C6H10O |
O 1s |
kd-0ookk.os |
FH94 |
DABCO:
1,4diazabicyclo[2,2,2]octane |
C6H12N2 |
C6H12N2 |
C 1s |
va-0cckk.os |
RUH95 |
DABCO:
1,4diazabicyclo[2,2,2]octane |
C6H12N2 |
C6H12N2 |
N 1s |
va-0nnkk.os |
RUH95 |
n-Hexane |
C6H14 |
C6H14 |
C 1s |
nh-0cckk.os |
HI87 |
isopropyl
ether |
[(CH3)2CH]2O |
C6H14O |
C 1s |
ie-0cckk.os |
UH&95b |
isopropyl
ether |
[(CH3)2CH]2O |
C6H14O |
O 1s |
ie-0ook
.os |
UH&95b |
bis(dimethylamino)dimethylsilane |
Me2Si[NMe2]2 |
C6H16N2Si |
C 1s |
uj-0cckk.os |
UH+94b |
bis(dimethylamino)dimethylsilane |
Me2Si[NMe2]2 |
C6H16N2Si |
N 1s |
uj-0nnkk.os |
UH+94b |
bis(dimethylamino)dimethylsilane |
Me2Si[NMe2]2 |
C6H16N2Si |
Si 2p |
uj-0sill.os |
UH+94b |
triethylsilanol |
Et3SiOH |
C6H16OSi |
C 1s |
uc-0cckk.os |
UH94a |
trimethylsilyloxy-N=CMe2 |
Me3SiON=C(Me)2 |
C6H18NOSi |
C 1s |
ux-0cckk.os |
UH+94b |
trimethylsilyloxy-N=CMe2 |
Me3SiON=C(Me)2 |
C6H18NOSi |
O 1s |
ux-0ookk.os |
UH+94b |
trimethylsilyloxy-N=CMe2 |
Me3SiON=C(Me)2 |
C6H18NOSi |
Si 2p |
ux-0sill.os |
UH+94b |
tri-cyclo-dimethylsiloxyl |
c-(O-Si(CH3)2)3 |
C6H18O3Si3 |
C 1s |
ud-0cckk.os |
UH94a |
tri-cyclo-dimethylsiloxyl |
c-(O-Si(CH3)2)3 |
C6H18O3Si3 |
O 1s |
ud-0ookk.os |
UH94a |
tri-cyclo-dimethylsiloxyl |
c-(O-Si(CH3)2)3 |
C6H18O3Si3 |
Si 2p |
ud-0sill.os |
UH94a |
hexamethyl
disiloxane |
O(SiMe3)2 |
C6H18OSi2 |
C 1s |
ss-0cckk.os |
UT+97 |
hexamethyl
disiloxane |
O(SiMe3)2 |
C6H18OSi2 |
O 1s |
ss-0ookk.os |
UT+97 |
hexamethyl
disiloxane |
O(SiMe3)2 |
C6H18OSi2 |
Si 2p |
ss-0sill.os |
UT+97 |
hexamethyldisilane |
(CH3)3SiSi(CH3)3 |
C6H18Si2 |
C 1s |
si-0cckk.os |
W92 |
hexamethyldisilane |
(CH3)3SiSi(CH3)3 |
C6H18Si2 |
Si 2p |
si-0sil3.os |
W92 |
2,1,3-benzotrithiadiazole |
C6H4SN2 |
C6H4N2S |
C 1s |
bw-0cckk.os |
HD&91 |
2,1,3-benzotrithiadiazole |
C6H4SN2 |
C6H4N2S |
N 1s |
bw-0nnkk.os |
HD&91 |
2,1,3-benzotrithiadiazole |
C6H4SN2 |
C6H4N2S |
S 2p,2s |
bw-0sskk.os |
HD&91 |
S-naphthalene |
C6H4N2S2 |
C6H4N2S2 |
C 1s |
bl-0cckk.os |
HD&91 |
S-naphthalene |
C6H4N2S2 |
C6H4N2S2 |
N 1s |
bl-0nnkk.os |
HD&91 |
S-naphthalene |
C6H4N2S2 |
C6H4N2S2 |
S 2p,2s |
bl-0sskk.os |
HD&91 |
1,3,5,2,4-benzotrithiadiazepine |
C6H4S3N2 |
C6H4N2S3 |
C 1s |
bv-0cckk.os |
HD&91 |
1,3,5,2,4-benzotrithiadiazepine |
C6H4S3N2 |
C6H4N2S3 |
N 1s |
bv-0nnkk.os |
HD&91 |
1,3,5,2,4-benzotrithiadiazepine |
C6H4S3N2 |
C6H4N2S3 |
S 2p,2s |
bv-0sskk.os |
HD&91 |
Benzoquinone,
1,4- |
C6H4O2 |
C6H4O2 |
C 1s |
qb-0cckk.os |
FH92 |
Benzoquinone,
1,4- |
C6H4O2 |
C6H4O2 |
O 1s |
qb-0ookk.os |
FH92 |
nitro
benzene |
NO2C6H5 |
C6H5NO2 |
C 1s |
nj-0cckk.os |
TUH96 |
nitro
benzene |
NO2C6H5 |
C6H5NO2 |
N 1s |
nj-0nnkk.os |
TUH96 |
nitro
benzene |
NO2C6H5 |
C6H5NO2 |
O 1s |
nj-0ookk.os |
TUH96 |
2,4-hexadyne |
C6H6 |
C6H6 |
C 1s |
hv-0cckk.os |
HS90 |
Benzene |
C6H6 |
C6H6 |
C 1s |
bz-0cckk.os |
HF&87 |
meta
nitroaniline |
m-NO2C6H4NH2 |
C6H6N2O2 |
C 1s |
nk-0cckk.os |
TUH96 |
meta
nitroaniline |
m-NO2C6H4NH2 |
C6H6N2O2 |
N 1s |
nk-0nnkk.os |
TUH96 |
meta
nitroaniline |
m-NO2C6H4NH2 |
C6H6N2O2 |
O 1s |
nk-0ookk.os |
TUH96 |
ortho
nitro aniline |
o-NO2C6H4NH2 |
C6H6N2O2 |
C 1s |
ng-0cckk.os |
TUH 96 |
ortho
nitro aniline |
o-NO2C6H4NH2 |
C6H6N2O2 |
N 1s |
ng-0nnkk.os |
TUH 96 |
ortho
nitro aniline |
o-NO2C6H4NH2 |
C6H6N2O2 |
O 1s |
ng-0ookk.os |
TUH 96 |
para
nitroaniline |
p-NH2C6H4NO2 |
C6H6N2O2 |
C 1s |
nq-0cckk.os |
TUH96 |
para
nitroaniline |
p-NH2C6H4NO2 |
C6H6N2O2 |
N 1s |
nq-0nnkk.os |
TUH96 |
para
nitroaniline |
p-NH2C6H4NO2 |
C6H6N2O2 |
O 1s |
nq-0ookk.os |
TUH96 |
Phenol |
C6H5OH |
C6H6O |
C 1s |
qm-0cckk.os |
FH92 |
Phenol |
C6H5OH |
C6H6O |
O 1s |
qm-0ookk.os |
FH92 |
Hydroquinone |
C6H4(OH)2 |
C6H6O2 |
C 1s |
qh-0cckk.os |
FH92 |
Hydroquinone |
C6H4(OH)2 |
C6H6O2 |
O 1s |
qh-0ookk.os |
FH92 |
Aniline |
C6H5NH2 |
C6H7N |
C 1s |
ay-0cckk.os |
TUH96 |
Aniline |
C6H5NH2 |
C6H7N |
N 1s |
ay-0nnkk.os |
TUH96 |
1,3-cyclohexadiene |
c-C6H8 |
C6H8 |
C 1s |
hc-0cckk.os |
H91 |
1,4-cyclohexadiene |
c-C6H8 |
C6H8 |
C 1s |
hd-0cckk.os |
H91 |
Cyclohexene |
c-C6H8 |
C6H8 |
C 1s |
ch-0cckk.os |
HR89,H91 |
2-cyclohexen-1-one |
C6H8O |
C6H80 |
C1s |
kf-0cckk.os |
|
2-cyclohexen-1-one |
C6H8O |
C6H80 |
O1s |
kf-0ookk.os |
|
1,2
cyclohexanedione |
para-O=C6H8=O |
C6H8O2 |
C 1s |
ka-0cckk.os |
FH94 |
1,2
cyclohexanedione |
para-O=C6H8=O |
C6H8O2 |
O 1s |
ka-0ookk.os |
FH94 |
1,3-cyclohexanedione |
c-C6H8O2 |
C6H8O2 |
C 1s |
kb-0cckk.os |
FH94 |
1,3-cyclohexanedione |
c-C6H8O2 |
C6H8O2 |
O 1s |
kb-0ookk.os |
FH94 |
1,4
cyclohexanedione |
C6H8O2 |
C6H8O2 |
C 1s |
kc-0cckk.os |
FH94 |
1,4
cyclohexanedione |
C6H8O2 |
C6H8O2 |
O 1s |
kc-0ookk.os |
FH94 |
trimethyl
isocyanurate |
C6H9N3O3 |
C6H9N3O3 |
C 1s |
jg-0cckk.os |
|
trimethyl
isocyanurate |
C6H9N3O3 |
C6H9N3O3 |
N 1s |
jg-0nnkk.os |
|
trimethyl
isocyanurate |
C6H9N3O3 |
C6H9N3O3 |
O 1s |
jg-0ookk.os |
|
3-Et-thiophene |
C2H5-C4H4S |
C6H9S |
C 1s |
st-0cckk.os |
HT&90 |
3-Et-thiophene |
C2H5-C4H4S |
C6H9S |
S 2p |
st-0ssl3.os |
HT&90 |