CID 7423

3-nitroaniline

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

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

InChI

InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2

InChIKey

XJCVRTZCHMZPBD-UHFFFAOYSA-N

Compound name

3-nitroaniline

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 72
References: 13276
Patents: 138.04292 Da
Monoisotopic Mass: 1.4
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]+	139.05020	122.6
[M+Na]+	161.03214	130.2
[M-H]-	137.03564	126.3
[M+NH4]+	156.07674	143.0
[M+K]+	177.00608	124.9
[M+H-H2O]+	121.04018	121.7
[M+HCOO]-	183.04112	149.8
[M+CH3COO]-	197.05677	168.5
[M+Na-2H]-	159.01759	131.7
[M]+	138.04237	119.0
[M]-	138.04347	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe