CID 170903859

Methyl 1,1-dioxo-1lambda6-thietane-3-carboxylate

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]+ 165.021606 124.3
[M+Na]+ 187.003548 131.0
[M-H]- 163.007054 128.3
[M+NH4]+ 182.048153 140.5
[M+K]+ 202.977488 133.8
[M+H-H2O]+ 147.011590 115.1
[M+HCOO]- 209.012531 141.4
[M+CH3COO]- 223.028181 176.0
[M+Na-2H]- 184.988996 127.9
[M]+ 164.01378142 136.4
[M]- 164.01487858 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.