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
2
Annotation Hits

29
References

14
Patents

268.0888 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09608 158.2
[M+Na]+ 291.07802 179.2
[M+NH4]+ 286.12262 170.9
[M+K]+ 307.05196 167.3
[M-H]- 267.08152 164.7
[M+Na-2H]- 289.06347 167.7
[M]+ 268.08825 163.7
[M]- 268.08935 163.7
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