CID 42267

Benzo(a)pyrene-7,8-diol

Structural Information

Molecular Formula

C₂₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C20H12O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,21-22H

InChIKey

FWKXMJCJEOUXDE-UHFFFAOYSA-N

Compound name

benzo[a]pyrene-7,8-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 233
References: 31
Patents: 284.08374 Da
Monoisotopic Mass: 5.6
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]+	285.09102	162.5
[M+Na]+	307.07296	174.3
[M-H]-	283.07646	167.2
[M+NH4]+	302.11756	181.7
[M+K]+	323.04690	167.2
[M+H-H2O]+	267.08100	154.5
[M+HCOO]-	329.08194	180.6
[M+CH3COO]-	343.09759	174.7
[M+Na-2H]-	305.05841	174.1
[M]+	284.08319	167.0
[M]-	284.08429	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe