CID 44374

6-nitrobenzo[a]pyrene

Structural Information

Molecular Formula

C₂₀H₁₁NO₂

SMILES

C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])C=CC5=CC=CC(=C54)C=C3

InChI

InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H

InChIKey

NMMAFYSZGOFZCM-UHFFFAOYSA-N

Compound name

6-nitrobenzo[a]pyrene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 45
References: 64
Patents: 297.07898 Da
Monoisotopic Mass: 6.6
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]+	298.086256	163.5
[M+Na]+	320.068198	172.6
[M-H]-	296.071704	169.9
[M+NH4]+	315.112803	181.8
[M+K]+	336.042138	162.6
[M+H-H2O]+	280.076240	158.5
[M+HCOO]-	342.077181	184.8
[M+CH3COO]-	356.092831	204.4
[M+Na-2H]-	318.053646	177.2
[M]+	297.07843142	166.9
[M]-	297.07952858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe