CID 62214667

Methyl4-hydroxy-1,1-dioxo-1lambda6-thiane-4-carboxylate

Structural Information

Molecular Formula
C7H12O5S
SMILES
COC(=O)C1(CCS(=O)(=O)CC1)O
InChI
InChI=1S/C7H12O5S/c1-12-6(8)7(9)2-4-13(10,11)5-3-7/h9H,2-5H2,1H3
InChIKey
MXOKWZHPSCBAEM-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-1,1-dioxothiane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.04054 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04782 138.5
[M+Na]+ 231.02976 145.8
[M-H]- 207.03326 140.7
[M+NH4]+ 226.07436 160.7
[M+K]+ 247.00370 145.1
[M+H-H2O]+ 191.03780 135.4
[M+HCOO]- 253.03874 153.0
[M+CH3COO]- 267.05439 176.2
[M+Na-2H]- 229.01521 143.0
[M]+ 208.03999 139.6
[M]- 208.04109 139.6
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

No patent data available for this compound.