CID 18301

Benzo[a]pyrene-3,6-dione

Structural Information

Molecular Formula

C₂₀H₁₀O₂

SMILES

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C=CC5=O)C2=O

InChI

InChI=1S/C20H10O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15(17)18(11)19(13)16/h1-10H

InChIKey

MYRYNZSMCVOJHZ-UHFFFAOYSA-N

Compound name

benzo[a]pyrene-3,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 36
References: 18
Patents: 282.06808 Da
Monoisotopic Mass: 4.3
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	160.9
[M+Na]+	305.05730	171.0
[M-H]-	281.06080	167.0
[M+NH4]+	300.10190	181.0
[M+K]+	321.03124	164.5
[M+H-H2O]+	265.06534	152.0
[M+HCOO]-	327.06628	178.1
[M+CH3COO]-	341.08193	173.0
[M+Na-2H]-	303.04275	170.3
[M]+	282.06753	163.0
[M]-	282.06863	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe