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]+	227.08333	148.7
[M+Na]+	249.06527	155.9
[M-H]-	225.06877	150.8
[M+NH4]+	244.10987	167.2
[M+K]+	265.03921	151.7
[M+H-H2O]+	209.07331	143.9
[M+HCOO]-	271.07425	165.0
[M+CH3COO]-	285.08990	187.5
[M+Na-2H]-	247.05072	151.3
[M]+	226.07550	151.2
[M]-	226.07660	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe