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

5
Annotation Hits: 681
References: 9095
Patents: 262.0509 Da
Monoisotopic Mass: 3.8
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]+	263.05818	156.4
[M+Na]+	285.04012	171.2
[M+NH4]+	280.08472	164.3
[M+K]+	301.01406	164.1
[M-H]-	261.04362	160.2
[M+Na-2H]-	283.02557	165.0
[M]+	262.05035	159.9
[M]-	262.05145	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe