CID 62214667

1247216-52-9

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]+ 209.047816 138.5
[M+Na]+ 231.029758 145.8
[M-H]- 207.033264 140.7
[M+NH4]+ 226.074363 160.7
[M+K]+ 247.003698 145.1
[M+H-H2O]+ 191.037800 135.4
[M+HCOO]- 253.038741 153.0
[M+CH3COO]- 267.054391 176.2
[M+Na-2H]- 229.015206 143.0
[M]+ 208.03999142 139.6
[M]- 208.04108858 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.