CID 165950767

Methyl 1,1-dioxo-2h-1lambda6-thiete-3-carboxylate

Structural Information

Molecular Formula
C5H6O4S
SMILES
COC(=O)C1=CS(=O)(=O)C1
InChI
InChI=1S/C5H6O4S/c1-9-5(6)4-2-10(7,8)3-4/h2H,3H2,1H3
InChIKey
CGOFMEXXSQTESL-UHFFFAOYSA-N
Compound name
methyl 1,1-dioxo-2H-thiete-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.99867 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.00595 123.0
[M+Na]+ 184.98789 130.8
[M-H]- 160.99139 127.4
[M+NH4]+ 180.03249 139.4
[M+K]+ 200.96183 133.4
[M+H-H2O]+ 144.99593 113.7
[M+HCOO]- 206.99687 141.6
[M+CH3COO]- 221.01252 175.6
[M+Na-2H]- 182.97334 127.5
[M]+ 161.99812 136.5
[M]- 161.99922 136.5
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.