CID 610730

67990-66-3

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂

SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=C(C=C(C=C2)Cl)N

InChI

InChI=1S/C13H11ClN2O2/c14-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,15H2,(H,17,18)

InChIKey

HMVPMZFEYCGSTC-UHFFFAOYSA-N

Compound name

2-(2-amino-4-chloroanilino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 108
Patents: 262.0509 Da
Monoisotopic Mass: 4.9
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]+	263.058176	156.2
[M+Na]+	285.040118	164.6
[M-H]-	261.043624	161.8
[M+NH4]+	280.084723	172.4
[M+K]+	301.014058	159.0
[M+H-H2O]+	245.048160	150.0
[M+HCOO]-	307.049101	176.0
[M+CH3COO]-	321.064751	197.4
[M+Na-2H]-	283.025566	160.2
[M]+	262.05035142	155.8
[M]-	262.05144858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe