CID 170903859

2119498-60-9

Structural Information

Molecular Formula
C5H8O4S
SMILES
COC(=O)C1CS(=O)(=O)C1
InChI
InChI=1S/C5H8O4S/c1-9-5(6)4-2-10(7,8)3-4/h4H,2-3H2,1H3
InChIKey
SIDIZIMCPMVBKA-UHFFFAOYSA-N
Compound name
methyl 1,1-dioxothietane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.01433 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02161 124.3
[M+Na]+ 187.00355 131.0
[M-H]- 163.00705 128.3
[M+NH4]+ 182.04815 140.5
[M+K]+ 202.97749 133.8
[M+H-H2O]+ 147.01159 115.1
[M+HCOO]- 209.01253 141.4
[M+CH3COO]- 223.02818 176.0
[M+Na-2H]- 184.98900 127.9
[M]+ 164.01378 136.4
[M]- 164.01488 136.4
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.