CID 12218843

3-(3,5-dichlorophenyl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₂

SMILES

CC(CC(=O)O)C1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C10H10Cl2O2/c1-6(2-10(13)14)7-3-8(11)5-9(12)4-7/h3-6H,2H2,1H3,(H,13,14)

InChIKey

KWSMGFHLZCTSPF-UHFFFAOYSA-N

Compound name

3-(3,5-dichlorophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.00578 Da
Monoisotopic Mass: 3.3
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]+	233.01306	145.2
[M+Na]+	254.99500	158.9
[M+NH4]+	250.03960	153.5
[M+K]+	270.96894	152.3
[M-H]-	230.99850	146.3
[M+Na-2H]-	252.98045	151.0
[M]+	232.00523	148.0
[M]-	232.00633	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe