CID 3538522

2-[(4-chlorobenzyl)amino]benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₂ClNO₂

SMILES

C1=CC=C(C(=C1)C(=O)O)NCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H12ClNO2/c15-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)14(17)18/h1-8,16H,9H2,(H,17,18)

InChIKey

PYDHJEAJTKCFKR-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 261.05566 Da
Monoisotopic Mass: 4.2
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]+	262.06294	155.9
[M+Na]+	284.04488	163.8
[M-H]-	260.04838	161.4
[M+NH4]+	279.08948	172.4
[M+K]+	300.01882	158.2
[M+H-H2O]+	244.05292	149.5
[M+HCOO]-	306.05386	174.9
[M+CH3COO]-	320.06951	194.5
[M+Na-2H]-	282.03033	160.8
[M]+	261.05511	157.0
[M]-	261.05621	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe