CID 53412318

3-hydroxy-5-methylsulfanyl-isothiazole-4-carboxylic acid methyl ester

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99402 139.1
[M+Na]+ 227.97596 149.4
[M-H]- 203.97946 140.9
[M+NH4]+ 223.02056 158.9
[M+K]+ 243.94990 145.7
[M+H-H2O]+ 187.98400 134.1
[M+HCOO]- 249.98494 151.4
[M+CH3COO]- 264.00059 178.1
[M+Na-2H]- 225.96141 137.9
[M]+ 204.98619 143.3
[M]- 204.98729 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe