CID 53412318

878477-22-6

Structural Information

Molecular Formula

C₆H₇NO₃S₂

SMILES

COC(=O)C1=C(SNC1=O)SC

InChI

InChI=1S/C6H7NO3S2/c1-10-5(9)3-4(8)7-12-6(3)11-2/h1-2H3,(H,7,8)

InChIKey

LELGRSWICDCODU-UHFFFAOYSA-N

Compound name

methyl 5-methylsulfanyl-3-oxo-1,2-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 204.98674 Da
Monoisotopic Mass: 0.6
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]+	205.99402	143.1
[M+Na]+	227.97596	152.4
[M+NH4]+	223.02056	150.3
[M+K]+	243.94990	146.3
[M-H]-	203.97946	142.5
[M+Na-2H]-	225.96141	144.8
[M]+	204.98619	144.9
[M]-	204.98729	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe