CID 10877535

Ethyl 2-chloro-2-(methylsulfanyl)acetate

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: 45
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]+	169.008446	130.4
[M+Na]+	190.990388	138.4
[M-H]-	166.993894	131.3
[M+NH4]+	186.034993	152.4
[M+K]+	206.964328	136.7
[M+H-H2O]+	150.998430	127.0
[M+HCOO]-	212.999371	143.2
[M+CH3COO]-	227.015021	176.0
[M+Na-2H]-	188.975836	131.9
[M]+	168.00062142	135.9
[M]-	168.00171858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe