CID 25890

13345-21-6

Structural Information

Molecular Formula
C20H12O
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O
InChI
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
InChIKey
SPUUWWRWIAEPDB-UHFFFAOYSA-N
Compound name
benzo[a]pyren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

138
References

50
Patents

268.0888 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09608 158.5
[M+Na]+ 291.07802 170.0
[M-H]- 267.08152 164.2
[M+NH4]+ 286.12262 178.9
[M+K]+ 307.05196 162.7
[M+H-H2O]+ 251.08606 150.1
[M+HCOO]- 313.08700 178.0
[M+CH3COO]- 327.10265 171.2
[M+Na-2H]- 289.06347 171.1
[M]+ 268.08825 162.8
[M]- 268.08935 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