CID 249288

Nsc67395

Structural Information

Molecular Formula

C₁₀H₁₈O₄S

SMILES

CCOC(=O)C(CCSC)C(=O)OCC

InChI

InChI=1S/C10H18O4S/c1-4-13-9(11)8(6-7-15-3)10(12)14-5-2/h8H,4-7H2,1-3H3

InChIKey

RXXKSBYMQDPBOG-UHFFFAOYSA-N

Compound name

diethyl 2-(2-methylsulfanylethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.09258 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]+	235.099856	154.1
[M+Na]+	257.081798	159.3
[M-H]-	233.085304	154.0
[M+NH4]+	252.126403	172.3
[M+K]+	273.055738	159.0
[M+H-H2O]+	217.089840	148.3
[M+HCOO]-	279.090781	169.4
[M+CH3COO]-	293.106431	190.3
[M+Na-2H]-	255.067246	152.5
[M]+	234.09203142	161.3
[M]-	234.09312858	161.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.