CID 10877535

56078-31-0

Structural Information

Molecular Formula

C₅H₉ClO₂S

SMILES

CCOC(=O)C(SC)Cl

InChI

InChI=1S/C5H9ClO2S/c1-3-8-5(7)4(6)9-2/h4H,3H2,1-2H3

InChIKey

PYRXAKHVTIHCFE-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-2-methylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 168.00117 Da
Monoisotopic Mass: 1.9
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]+	169.00845	132.9
[M+Na]+	190.99039	143.2
[M+NH4]+	186.03499	141.3
[M+K]+	206.96433	136.3
[M-H]-	166.99389	132.1
[M+Na-2H]-	188.97584	135.7
[M]+	168.00062	134.7
[M]-	168.00172	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe