CID 18299

3067-12-7

Structural Information

Molecular Formula

C₂₀H₁₀O₂

SMILES

C1=CC=C2C(=C1)C3=CC(=O)C4=CC=CC5=C4C3=C(C2=O)C=C5

InChI

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

InChIKey

HSJQJGAVYCLWJA-UHFFFAOYSA-N

Compound name

benzo[b]pyrene-6,12-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 8
Patents: 282.06808 Da
Monoisotopic Mass: 3.9
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]+	283.07536	160.9
[M+Na]+	305.05730	172.9
[M-H]-	281.06080	167.8
[M+NH4]+	300.10190	181.2
[M+K]+	321.03124	166.2
[M+H-H2O]+	265.06534	152.0
[M+HCOO]-	327.06628	180.8
[M+CH3COO]-	341.08193	173.9
[M+Na-2H]-	303.04275	172.1
[M]+	282.06753	165.8
[M]-	282.06863	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe