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
1
Annotation Hits

0
References

322
Patents

186.0196 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02688 134.7
[M+Na]+ 209.00882 144.1
[M-H]- 185.01232 138.5
[M+NH4]+ 204.05342 154.5
[M+K]+ 224.98276 136.8
[M+H-H2O]+ 169.01686 135.1
[M+HCOO]- 231.01780 156.8
[M+CH3COO]- 245.03345 177.7
[M+Na-2H]- 206.99427 141.2
[M]+ 186.01905 134.2
[M]- 186.02015 134.2
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