CID 28718

Clonixin

Structural Information

Molecular Formula
C13H11ClN2O2
SMILES
CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKey
CLOMYZFHNHFSIQ-UHFFFAOYSA-N
Compound name
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

684
References

12147
Patents

262.0509 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.058176 155.5
[M+Na]+ 285.040118 164.7
[M-H]- 261.043624 160.1
[M+NH4]+ 280.084723 170.9
[M+K]+ 301.014058 159.2
[M+H-H2O]+ 245.048160 148.4
[M+HCOO]- 307.049101 173.5
[M+CH3COO]- 321.064751 195.4
[M+Na-2H]- 283.025566 160.3
[M]+ 262.05035142 157.1
[M]- 262.05144858 157.1
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