CID 53382

Brn 5030034

Structural Information

Molecular Formula

C₁₅H₁₃ClO₂

SMILES

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

InChI

InChI=1S/C15H13ClO2/c1-10(15(17)18)12-7-13(9-14(16)8-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

InChIKey

WTKQTBGYJRPMLM-UHFFFAOYSA-N

Compound name

2-(3-chloro-5-phenylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.0604 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]+	261.067676	155.4
[M+Na]+	283.049618	163.5
[M-H]-	259.053124	161.0
[M+NH4]+	278.094223	172.3
[M+K]+	299.023558	158.2
[M+H-H2O]+	243.057660	149.4
[M+HCOO]-	305.058601	172.1
[M+CH3COO]-	319.074251	193.5
[M+Na-2H]-	281.035066	158.3
[M]+	260.05985142	157.0
[M]-	260.06094858	157.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.