CID 105020

Benzo[a]pyrene-7,8-dione

Structural Information

Molecular Formula

C₂₀H₁₀O₂

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=O)C5=O)C=C2

InChI

InChI=1S/C20H10O2/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/h1-10H

InChIKey

CRYMJHJFLJAFNU-UHFFFAOYSA-N

Compound name

benzo[a]pyrene-7,8-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 9
Patents: 282.06808 Da
Monoisotopic Mass: 4.6
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]+	283.07536	161.0
[M+Na]+	305.05730	174.0
[M-H]-	281.06080	168.3
[M+NH4]+	300.10190	181.4
[M+K]+	321.03124	167.2
[M+H-H2O]+	265.06534	152.1
[M+HCOO]-	327.06628	182.3
[M+CH3COO]-	341.08193	174.5
[M+Na-2H]-	303.04275	173.1
[M]+	282.06753	167.3
[M]-	282.06863	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe