CID 259740

4619-18-5

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

C1=CC(=CC=C1CCCC(=O)O)Cl

InChI

InChI=1S/C10H11ClO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)

InChIKey

YJMDORBRISAZSC-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 345
Patents: 198.04475 Da
Monoisotopic Mass: 3.0
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]+	199.05203	139.8
[M+Na]+	221.03397	153.0
[M+NH4]+	216.07857	148.2
[M+K]+	237.00791	146.1
[M-H]-	197.03747	141.3
[M+Na-2H]-	219.01942	146.3
[M]+	198.04420	142.3
[M]-	198.04530	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe