CID 258041

5-chloro-n-methyl-2-nitroaniline

Structural Information

Molecular Formula

C₇H₇ClN₂O₂

SMILES

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

InChI

InChI=1S/C7H7ClN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,1H3

InChIKey

YWJPRGWHZDSXML-UHFFFAOYSA-N

Compound name

5-chloro-N-methyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 186.0196 Da
Monoisotopic Mass: 3.0
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]+	187.02688	134.6
[M+Na]+	209.00882	143.1
[M-H]-	185.01232	138.5
[M+NH4]+	204.05342	154.4
[M+K]+	224.98276	136.1
[M+H-H2O]+	169.01686	134.7
[M+HCOO]-	231.01780	157.4
[M+CH3COO]-	245.03345	177.4
[M+Na-2H]-	206.99427	142.8
[M]+	186.01905	134.7
[M]-	186.02015	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe