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
2
Annotation Hits

0
References

178
Patents

186.0196 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.026876 134.6
[M+Na]+ 209.008818 143.1
[M-H]- 185.012324 138.5
[M+NH4]+ 204.053423 154.4
[M+K]+ 224.982758 136.1
[M+H-H2O]+ 169.016860 134.7
[M+HCOO]- 231.017801 157.3
[M+CH3COO]- 245.033451 177.4
[M+Na-2H]- 206.994266 142.8
[M]+ 186.01905142 134.7
[M]- 186.02014858 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe