CID 28598

Benzo[a]pyren-9-ol

Structural Information

Molecular Formula
C20H12O
SMILES
C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)O
InChI
InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
InChIKey
OBBBXCAFTKLFGZ-UHFFFAOYSA-N
Compound name
benzo[a]pyren-9-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

13
Patents

268.0888 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.096076 158.5
[M+Na]+ 291.078018 170.0
[M-H]- 267.081524 164.2
[M+NH4]+ 286.122623 178.9
[M+K]+ 307.051958 162.7
[M+H-H2O]+ 251.086060 150.1
[M+HCOO]- 313.087001 178.0
[M+CH3COO]- 327.102651 171.2
[M+Na-2H]- 289.063466 171.1
[M]+ 268.08825142 162.8
[M]- 268.08934858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe