CID 82724

S-(2-chloro-2-oxoethyl) ethanethioate

Structural Information

Molecular Formula

C₄H₅ClO₂S

SMILES

CC(=O)SCC(=O)Cl

InChI

InChI=1S/C4H5ClO2S/c1-3(6)8-2-4(5)7/h2H2,1H3

InChIKey

CDVXHLKKIJCRHD-UHFFFAOYSA-N

Compound name

S-(2-chloro-2-oxoethyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 151.96988 Da
Monoisotopic Mass: 1.2
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]+	152.97716	124.7
[M+Na]+	174.95910	133.5
[M-H]-	150.96260	125.9
[M+NH4]+	170.00370	147.2
[M+K]+	190.93304	131.3
[M+H-H2O]+	134.96714	121.6
[M+HCOO]-	196.96808	138.1
[M+CH3COO]-	210.98373	172.1
[M+Na-2H]-	172.94455	126.7
[M]+	151.96933	129.2
[M]-	151.97043	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe