CID 79728

Carbonic acid, ethyl 2-mercaptoethyl ester

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

CCOC(=O)OCCS

InChI

InChI=1S/C5H10O3S/c1-2-7-5(6)8-3-4-9/h9H,2-4H2,1H3

InChIKey

MXPRJNWZZIMYNN-UHFFFAOYSA-N

Compound name

ethyl 2-sulfanylethyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 150.03506 Da
Monoisotopic Mass: 1.1
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	129.3
[M+Na]+	173.024278	137.0
[M-H]-	149.027784	130.1
[M+NH4]+	168.068883	151.2
[M+K]+	188.998218	137.2
[M+H-H2O]+	133.032320	124.5
[M+HCOO]-	195.033261	147.9
[M+CH3COO]-	209.048911	172.6
[M+Na-2H]-	171.009726	132.2
[M]+	150.03451142	135.1
[M]-	150.03560858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe