CID 12658698

66319-07-1

Structural Information

Molecular Formula

C₇H₁₀O₃S

SMILES

CC1C(=O)C(CS1)C(=O)OC

InChI

InChI=1S/C7H10O3S/c1-4-6(8)5(3-11-4)7(9)10-2/h4-5H,3H2,1-2H3

InChIKey

HLNPATHSTGXZRT-UHFFFAOYSA-N

Compound name

methyl 5-methyl-4-oxothiolane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 56
Patents: 174.03506 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]+	175.042336	135.3
[M+Na]+	197.024278	143.6
[M-H]-	173.027784	139.4
[M+NH4]+	192.068883	158.2
[M+K]+	212.998218	142.8
[M+H-H2O]+	157.032320	130.9
[M+HCOO]-	219.033261	153.0
[M+CH3COO]-	233.048911	176.7
[M+Na-2H]-	195.009726	134.7
[M]+	174.03451142	137.7
[M]-	174.03560858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe