CID 57509249

Qa4p09emik

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CC(C(=O)SC)OC(=O)C

InChI

InChI=1S/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3

InChIKey

BYXWIZRQYXPTSL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 22
Patents: 162.03506 Da
Monoisotopic Mass: 1.0
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]+	163.042336	132.7
[M+Na]+	185.024278	139.7
[M-H]-	161.027784	133.4
[M+NH4]+	180.068883	153.9
[M+K]+	200.998218	140.0
[M+H-H2O]+	145.032320	128.0
[M+HCOO]-	207.033261	149.1
[M+CH3COO]-	221.048911	176.4
[M+Na-2H]-	183.009726	132.9
[M]+	162.03451142	137.0
[M]-	162.03560858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe