CID 50958

1-nitrobenzo(a)pyrene

Structural Information

Molecular Formula

C₂₀H₁₁NO₂

SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)[N+](=O)[O-])C=C3

InChI

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

InChIKey

ICKISBPYFVBVQG-UHFFFAOYSA-N

Compound name

1-nitrobenzo[a]pyrene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 25
References: 1
Patents: 297.07898 Da
Monoisotopic Mass: 6.3
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]+	298.08626	163.5
[M+Na]+	320.06820	172.6
[M-H]-	296.07170	169.9
[M+NH4]+	315.11280	181.8
[M+K]+	336.04214	162.6
[M+H-H2O]+	280.07624	158.5
[M+HCOO]-	342.07718	184.8
[M+CH3COO]-	356.09283	204.4
[M+Na-2H]-	318.05365	177.2
[M]+	297.07843	166.9
[M]-	297.07953	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe