CID 23456908

3-(4-chlorophenyl)hexanoic acid

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

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

InChI

InChI=1S/C12H15ClO2/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10H,2-3,8H2,1H3,(H,14,15)

InChIKey

GSSBSZFPTQRYBV-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.07605 Da
Monoisotopic Mass: 3.9
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]+	227.083326	148.7
[M+Na]+	249.065268	155.9
[M-H]-	225.068774	150.8
[M+NH4]+	244.109873	167.2
[M+K]+	265.039208	151.7
[M+H-H2O]+	209.073310	143.9
[M+HCOO]-	271.074251	165.0
[M+CH3COO]-	285.089901	187.5
[M+Na-2H]-	247.050716	151.3
[M]+	226.07550142	151.2
[M]-	226.07659858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe