CID 246210

15446-15-8

Structural Information

Molecular Formula

C₉H₉ClO₂S

SMILES

COC(=O)CSC1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H9ClO2S/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5H,6H2,1H3

InChIKey

LBSLGCXURMKUAO-UHFFFAOYSA-N

Compound name

methyl 2-(4-chlorophenyl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 216.00117 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]+	217.00845	143.0
[M+Na]+	238.99039	156.3
[M+NH4]+	234.03499	152.2
[M+K]+	254.96433	147.3
[M-H]-	214.99389	145.2
[M+Na-2H]-	236.97584	149.3
[M]+	216.00062	146.3
[M]-	216.00172	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe