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: 27
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]+	177.057996	137.3
[M+Na]+	199.039938	143.9
[M-H]-	175.043444	137.9
[M+NH4]+	194.084543	158.0
[M+K]+	215.013878	143.9
[M+H-H2O]+	159.047980	132.4
[M+HCOO]-	221.048921	153.4
[M+CH3COO]-	235.064571	179.4
[M+Na-2H]-	197.025386	137.0
[M]+	176.05017142	142.0
[M]-	176.05126858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe