CID 373714

Nsc650615

Structural Information

Molecular Formula
C9H14O4S
SMILES
CCOC(=O)C1(CSC1)C(=O)OCC
InChI
InChI=1S/C9H14O4S/c1-3-12-7(10)9(5-14-6-9)8(11)13-4-2/h3-6H2,1-2H3
InChIKey
WDWZOPYWJZDZTR-UHFFFAOYSA-N
Compound name
diethyl thietane-3,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.06128 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06856 145.2
[M+Na]+ 241.05050 148.9
[M-H]- 217.05400 148.1
[M+NH4]+ 236.09510 158.9
[M+K]+ 257.02444 151.9
[M+H-H2O]+ 201.05854 134.9
[M+HCOO]- 263.05948 159.9
[M+CH3COO]- 277.07513 187.3
[M+Na-2H]- 239.03595 146.2
[M]+ 218.06073 158.3
[M]- 218.06183 158.3
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.