CID 10356116

3-phenyl-cpp

Structural Information

Molecular Formula

C₁₅H₁₃ClO₃

SMILES

C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)

InChIKey

CPBLTMSKPQDJPW-UHFFFAOYSA-N

Compound name

2-(4-chlorophenoxy)-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 276.05533 Da
Monoisotopic Mass: 4.1
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]+	277.06261	159.9
[M+Na]+	299.04455	174.3
[M+NH4]+	294.08915	168.1
[M+K]+	315.01849	167.0
[M-H]-	275.04805	163.5
[M+Na-2H]-	297.03000	168.5
[M]+	276.05478	163.3
[M]-	276.05588	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe