CID 53381

Brn 5030640

Structural Information

Molecular Formula

C₁₅H₁₃ClO₂

SMILES

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

InChI

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

InChIKey

OAHCVJGEJQPWCP-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
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]+	261.06768	155.4
[M+Na]+	283.04962	163.5
[M-H]-	259.05312	161.0
[M+NH4]+	278.09422	172.3
[M+K]+	299.02356	158.2
[M+H-H2O]+	243.05766	149.4
[M+HCOO]-	305.05860	172.1
[M+CH3COO]-	319.07425	193.5
[M+Na-2H]-	281.03507	158.3
[M]+	260.05985	157.0
[M]-	260.06095	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe