CID 20831779

Fema no. 3790

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CCC(=O)OC(C)C(=O)SC

InChI

InChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3

InChIKey

VCLWCQBHEOFVMO-UHFFFAOYSA-N

Compound name

(1-methylsulfanyl-1-oxopropan-2-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 49
Patents: 176.05072 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]+	177.05800	139.3
[M+Na]+	199.03994	147.6
[M+NH4]+	194.08454	146.1
[M+K]+	215.01388	142.2
[M-H]-	175.04344	137.3
[M+Na-2H]-	197.02539	140.4
[M]+	176.05017	140.0
[M]-	176.05127	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe