CID 53914109

4-(3,5-dichlorophenyl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₂

SMILES

C1=C(C=C(C=C1Cl)Cl)CCCC(=O)O

InChI

InChI=1S/C10H10Cl2O2/c11-8-4-7(5-9(12)6-8)2-1-3-10(13)14/h4-6H,1-3H2,(H,13,14)

InChIKey

IFVKHTVZXFFCJP-UHFFFAOYSA-N

Compound name

4-(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	145.0
[M+Na]+	254.99500	159.1
[M+NH4]+	250.03960	153.5
[M+K]+	270.96894	151.7
[M-H]-	230.99850	146.4
[M+Na-2H]-	252.98045	151.3
[M]+	232.00523	148.0
[M]-	232.00633	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe