CID 13392176

Methyl 2-[(2-hydroxyethyl)sulfanyl]acetate

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

COC(=O)CSCCO

InChI

InChI=1S/C5H10O3S/c1-8-5(7)4-9-3-2-6/h6H,2-4H2,1H3

InChIKey

WAQUCCRUGCZVGU-UHFFFAOYSA-N

Compound name

methyl 2-(2-hydroxyethylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 150.03506 Da
Monoisotopic Mass: 0.1
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]+	151.042336	129.8
[M+Na]+	173.024278	136.8
[M-H]-	149.027784	128.9
[M+NH4]+	168.068883	150.8
[M+K]+	188.998218	136.0
[M+H-H2O]+	133.032320	125.1
[M+HCOO]-	195.033261	146.8
[M+CH3COO]-	209.048911	170.5
[M+Na-2H]-	171.009726	132.1
[M]+	150.03451142	133.7
[M]-	150.03560858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe