CID 219622

N-methyl-3-nitroaniline

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

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

InChI

InChI=1S/C7H8N2O2/c1-8-6-3-2-4-7(5-6)9(10)11/h2-5,8H,1H3

InChIKey

IKSRCCUOUJJGAU-UHFFFAOYSA-N

Compound name

N-methyl-3-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 362
Patents: 152.05858 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]+	153.065856	127.0
[M+Na]+	175.047798	134.2
[M-H]-	151.051304	131.1
[M+NH4]+	170.092403	147.2
[M+K]+	191.021738	129.0
[M+H-H2O]+	135.055840	125.9
[M+HCOO]-	197.056781	154.5
[M+CH3COO]-	211.072431	172.4
[M+Na-2H]-	173.033246	136.7
[M]+	152.05803142	124.8
[M]-	152.05912858	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe