CID 2336

Benzo[a]pyrene

Structural Information

Molecular Formula

C₂₀H₁₂

SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3

InChI

InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

InChIKey

FMMWHPNWAFZXNH-UHFFFAOYSA-N

Compound name

benzo[a]pyrene

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 9950
References: 44935
Patents: 252.0939 Da
Monoisotopic Mass: 6.0
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]+	253.10118	154.5
[M+Na]+	275.08312	165.6
[M-H]-	251.08662	161.1
[M+NH4]+	270.12772	175.9
[M+K]+	291.05706	158.3
[M+H-H2O]+	235.09116	145.7
[M+HCOO]-	297.09210	175.3
[M+CH3COO]-	311.10775	167.6
[M+Na-2H]-	273.06857	168.0
[M]+	252.09335	158.5
[M]-	252.09445	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe