CID 83772

13852-51-2

Structural Information

Molecular Formula

C₇H₇ClN₂O₂

SMILES

CC1=CC(=C(C=C1N)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,9H2,1H3

InChIKey

OKOSGBYZOWWAPH-UHFFFAOYSA-N

Compound name

5-chloro-2-methyl-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 361
Patents: 186.0196 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]+	187.026876	134.7
[M+Na]+	209.008818	144.1
[M-H]-	185.012324	138.5
[M+NH4]+	204.053423	154.5
[M+K]+	224.982758	136.8
[M+H-H2O]+	169.016860	135.1
[M+HCOO]-	231.017801	156.8
[M+CH3COO]-	245.033451	177.7
[M+Na-2H]-	206.994266	141.2
[M]+	186.01905142	134.2
[M]-	186.02014858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe