CID 37880

7-hydroxybenzo(a)pyrene

Structural Information

Molecular Formula

C₂₀H₁₂O

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2

InChI

InChI=1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H

InChIKey

CNQAYISXCZTDQX-UHFFFAOYSA-N

Compound name

benzo[a]pyren-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 17
Patents: 268.0888 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe