CID 53378

3-biphenylacetic acid, 4',5-dichloro-

Structural Information

Molecular Formula

C₁₄H₁₀Cl₂O₂

SMILES

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

InChI

InChI=1S/C14H10Cl2O2/c15-12-3-1-10(2-4-12)11-5-9(7-14(17)18)6-13(16)8-11/h1-6,8H,7H2,(H,17,18)

InChIKey

JTPBUSTYAQQAAU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 280.0058 Da
Monoisotopic Mass: 4.3
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]+	281.013076	156.1
[M+Na]+	302.995018	166.3
[M-H]-	278.998524	161.4
[M+NH4]+	298.039623	173.0
[M+K]+	318.968958	159.5
[M+H-H2O]+	263.003060	151.1
[M+HCOO]-	325.004001	169.1
[M+CH3COO]-	339.019651	195.3
[M+Na-2H]-	300.980466	159.3
[M]+	280.00525142	159.7
[M]-	280.00634858	159.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.