CID 81891

7400-45-5

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

COC(=O)CCSCC(=O)OC

InChI

InChI=1S/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3

InChIKey

XNDKLLFGXIEGKL-UHFFFAOYSA-N

Compound name

methyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 179
Patents: 192.04562 Da
Monoisotopic Mass: 0.6
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]+	193.052896	140.4
[M+Na]+	215.034838	147.1
[M-H]-	191.038344	140.8
[M+NH4]+	210.079443	160.4
[M+K]+	231.008778	147.1
[M+H-H2O]+	175.042880	135.1
[M+HCOO]-	237.043821	157.8
[M+CH3COO]-	251.059471	180.5
[M+Na-2H]-	213.020286	141.3
[M]+	192.04507142	147.1
[M]-	192.04616858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe