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: 110
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]+	175.04234	135.5
[M+Na]+	197.02428	145.1
[M+NH4]+	192.06888	143.8
[M+K]+	212.99822	138.5
[M-H]-	173.02778	136.4
[M+Na-2H]-	195.00973	139.0
[M]+	174.03451	137.3
[M]-	174.03561	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe