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]+	233.013056	144.0
[M+Na]+	254.994998	153.6
[M-H]-	230.998504	146.0
[M+NH4]+	250.039603	163.0
[M+K]+	270.968938	148.0
[M+H-H2O]+	215.003040	140.6
[M+HCOO]-	277.003981	156.9
[M+CH3COO]-	291.019631	186.5
[M+Na-2H]-	252.980446	147.6
[M]+	232.00523142	147.8
[M]-	232.00632858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe