CID 5954

Benz[a]anthracene

Structural Information

Molecular Formula

C₁₈H₁₂

SMILES

C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32

InChI

InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

InChIKey

DXBHBZVCASKNBY-UHFFFAOYSA-N

Compound name

benzo[a]anthracene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1154
References: 33978
Patents: 228.0939 Da
Monoisotopic Mass: 5.8
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]+	229.101176	147.5
[M+Na]+	251.083118	158.0
[M-H]-	227.086624	154.3
[M+NH4]+	246.127723	168.6
[M+K]+	267.057058	151.4
[M+H-H2O]+	211.091160	139.9
[M+HCOO]-	273.092101	169.7
[M+CH3COO]-	287.107751	161.1
[M+Na-2H]-	249.068566	159.6
[M]+	228.09335142	148.6
[M]-	228.09444858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe