CID 53814

Brn 5052428

Structural Information

Molecular Formula

C₁₅H₁₃ClO₃

SMILES

COC1=C(C=CC(=C1)CC(=O)O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C15H13ClO3/c1-19-14-8-10(9-15(17)18)2-7-13(14)11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H,17,18)

InChIKey

KCDIBJVGCJHBGU-UHFFFAOYSA-N

Compound name

2-[4-(4-chlorophenyl)-3-methoxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 276.05533 Da
Monoisotopic Mass: 3.6
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	159.4
[M+Na]+	299.04455	174.9
[M+NH4]+	294.08915	167.8
[M+K]+	315.01849	167.2
[M-H]-	275.04805	163.3
[M+Na-2H]-	297.03000	168.0
[M]+	276.05478	163.1
[M]-	276.05588	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe