CID 12079

3-nitrobenzonitrile

Structural Information

Molecular Formula

C₇H₄N₂O₂

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C#N

InChI

InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H

InChIKey

RUSAWEHOGCWOPG-UHFFFAOYSA-N

Compound name

3-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 1274
Patents: 148.02728 Da
Monoisotopic Mass: 1.2
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]+	149.03456	129.6
[M+Na]+	171.01650	142.8
[M+NH4]+	166.06110	135.0
[M+K]+	186.99044	135.9
[M-H]-	147.02000	125.9
[M+Na-2H]-	169.00195	134.4
[M]+	148.02673	129.5
[M]-	148.02783	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe