CID 53374

75852-48-1

Structural Information

Molecular Formula

C₁₄H₁₂ClNO₂

SMILES

C1=CC(=CC=C1C2=CC(=CC(=C2)CC(=O)O)N)Cl

InChI

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

InChIKey

PDKPDHIZMVCABV-UHFFFAOYSA-N

Compound name

2-[3-amino-5-(4-chlorophenyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 261.05566 Da
Monoisotopic Mass: 3.0
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	156.5
[M+Na]+	284.04488	165.3
[M-H]-	260.04838	161.9
[M+NH4]+	279.08948	173.0
[M+K]+	300.01882	159.4
[M+H-H2O]+	244.05292	150.4
[M+HCOO]-	306.05386	174.9
[M+CH3COO]-	320.06951	195.2
[M+Na-2H]-	282.03033	159.6
[M]+	261.05511	157.0
[M]-	261.05621	157.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.