CID 3057756

Brn 5593959

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂O₄

SMILES

CC(C(=O)O)OC1=CC=CC(=C1)C(=O)C2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C16H12Cl2O4/c1-9(16(20)21)22-12-4-2-3-10(7-12)15(19)13-6-5-11(17)8-14(13)18/h2-9H,1H3,(H,20,21)

InChIKey

WSVDCYUMOYDSBN-UHFFFAOYSA-N

Compound name

2-[3-(2,4-dichlorobenzoyl)phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 338.01126 Da
Monoisotopic Mass: 4.8
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]+	339.018536	167.5
[M+Na]+	361.000478	176.2
[M-H]-	337.003984	172.8
[M+NH4]+	356.045083	181.7
[M+K]+	376.974418	170.9
[M+H-H2O]+	321.008520	162.3
[M+HCOO]-	383.009461	178.7
[M+CH3COO]-	397.025111	206.2
[M+Na-2H]-	358.985926	167.7
[M]+	338.01071142	173.0
[M]-	338.01180858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe