CID 11019398

3-(methylamino)-4-nitrobenzonitrile

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

CNC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H7N3O2/c1-10-7-4-6(5-9)2-3-8(7)11(12)13/h2-4,10H,1H3

InChIKey

NEYPCGNVBGKPTF-UHFFFAOYSA-N

Compound name

3-(methylamino)-4-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 177.05383 Da
Monoisotopic Mass: 1.9
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]+	178.06111	138.0
[M+Na]+	200.04305	150.1
[M+NH4]+	195.08765	142.6
[M+K]+	216.01699	143.4
[M-H]-	176.04655	134.3
[M+Na-2H]-	198.02850	141.9
[M]+	177.05328	137.7
[M]-	177.05438	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe