CID 51933

Methyl 2-chloroethylthioacetate

Structural Information

Molecular Formula

C₅H₉ClO₂S

SMILES

COC(=O)CSCCCl

InChI

InChI=1S/C5H9ClO2S/c1-8-5(7)4-9-3-2-6/h2-4H2,1H3

InChIKey

KAOZQKMKOZFDSQ-UHFFFAOYSA-N

Compound name

methyl 2-(2-chloroethylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 168.00117 Da
Monoisotopic Mass: 1.4
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	130.5
[M+Na]+	190.990388	138.8
[M-H]-	166.993894	131.3
[M+NH4]+	186.034993	152.5
[M+K]+	206.964328	136.6
[M+H-H2O]+	150.998430	127.0
[M+HCOO]-	212.999371	144.4
[M+CH3COO]-	227.015021	175.2
[M+Na-2H]-	188.975836	133.1
[M]+	168.00062142	136.6
[M]-	168.00171858	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe