CID 10374916

4160-61-6

Structural Information

Molecular Formula

C₇H₁₀O₃S

SMILES

COC(=O)C1CSCCC1=O

InChI

InChI=1S/C7H10O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5H,2-4H2,1H3

InChIKey

MCUXKFHPGMEIIW-UHFFFAOYSA-N

Compound name

methyl 4-oxothiane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 174.03506 Da
Monoisotopic Mass: 0.5
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	134.2
[M+Na]+	197.024278	140.5
[M-H]-	173.027784	137.6
[M+NH4]+	192.068883	154.8
[M+K]+	212.998218	139.6
[M+H-H2O]+	157.032320	129.0
[M+HCOO]-	219.033261	149.8
[M+CH3COO]-	233.048911	175.9
[M+Na-2H]-	195.009726	135.5
[M]+	174.03451142	134.0
[M]-	174.03560858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe