CID 61191

N-nitroaniline

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

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

InChI

InChI=1S/C6H6N2O2/c9-8(10)7-6-4-2-1-3-5-6/h1-5,7H

InChIKey

VBEGHXKAFSLLGE-UHFFFAOYSA-N

Compound name

N-phenylnitramide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 96
References: 20042
Patents: 138.04292 Da
Monoisotopic Mass: 2.1
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]+	139.050196	122.5
[M+Na]+	161.032138	129.1
[M-H]-	137.035644	126.3
[M+NH4]+	156.076743	142.8
[M+K]+	177.006078	124.2
[M+H-H2O]+	121.040180	121.3
[M+HCOO]-	183.041121	150.3
[M+CH3COO]-	197.056771	168.2
[M+Na-2H]-	159.017586	133.3
[M]+	138.04237142	119.5
[M]-	138.04346858	119.5

Literature stripe

literature stripe

Patent stripe

patents stripe