CID 2757870

18527-12-3

Structural Information

Molecular Formula

C₉H₉ClO₂S

SMILES

CC(C(=O)O)SC1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)

InChIKey

NKBXBKKXOZFZPI-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 19
Patents: 216.00117 Da
Monoisotopic Mass: 3.1
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	155.5
[M+NH4]+	234.03499	151.9
[M+K]+	254.96433	147.6
[M-H]-	214.99389	144.6
[M+Na-2H]-	236.97584	148.6
[M]+	216.00062	146.0
[M]-	216.00172	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe