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	143.3
[M+Na]+	254.99500	152.7
[M-H]-	230.99850	145.4
[M+NH4]+	250.03960	162.2
[M+K]+	270.96894	147.5
[M+H-H2O]+	215.00304	140.1
[M+HCOO]-	277.00398	155.3
[M+CH3COO]-	291.01963	187.4
[M+Na-2H]-	252.98045	145.7
[M]+	232.00523	146.6
[M]-	232.00633	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe