CID 24279135

1132-52-1

Structural Information

Molecular Formula

C₉H₉ClO₂S

SMILES

C1=CC(=CC(=C1)Cl)SCCC(=O)O

InChI

InChI=1S/C9H9ClO2S/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)

InChIKey

LBNJHWGKGWWFGN-UHFFFAOYSA-N

Compound name

3-(3-chlorophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 216.00117 Da
Monoisotopic Mass: 2.6
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]+	217.00845	143.1
[M+Na]+	238.99039	155.8
[M+NH4]+	234.03499	152.0
[M+K]+	254.96433	147.1
[M-H]-	214.99389	144.8
[M+Na-2H]-	236.97584	148.9
[M]+	216.00062	146.1
[M]-	216.00172	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe