CID 155821225

195724-29-9

Structural Information

Molecular Formula
C9H14O4S
SMILES
CC(C)(C)OC(=O)C1=CCS(=O)(=O)C1
InChI
InChI=1S/C9H14O4S/c1-9(2,3)13-8(10)7-4-5-14(11,12)6-7/h4H,5-6H2,1-3H3
InChIKey
PTHWPKTZJKFXQH-UHFFFAOYSA-N
Compound name
tert-butyl 1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.06128 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06856 148.6
[M+Na]+ 241.05050 156.9
[M+NH4]+ 236.09510 156.6
[M+K]+ 257.02444 151.5
[M-H]- 217.05400 147.3
[M+Na-2H]- 239.03595 152.4
[M]+ 218.06073 149.8
[M]- 218.06183 149.8
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.