CID 2380457

99585-16-7

Structural Information

Molecular Formula

C₉H₉ClO₂S

SMILES

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

InChI

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

InChIKey

NYUNDDKGPQCWPL-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
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