CID 107727

Benzo(a)pyrene-4,5-diol

Structural Information

Molecular Formula

C₂₀H₁₂O₂

SMILES

C1=CC=C2C3=C4C(=CC2=C1)C(=C(C5=CC=CC(=C54)C=C3)O)O

InChI

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

InChIKey

AFDHSXYOTGMEAP-UHFFFAOYSA-N

Compound name

benzo[a]pyrene-4,5-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 8
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