CID 543146

4h-thiopyran-4-one 1,1-dioxide

Structural Information

Molecular Formula
C5H4O3S
SMILES
C1=CS(=O)(=O)C=CC1=O
InChI
InChI=1S/C5H4O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H
InChIKey
BINDZQUZHVVTLK-UHFFFAOYSA-N
Compound name
1,1-dioxothiopyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

143.98811 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.99539 124.6
[M+Na]+ 166.97733 137.0
[M+NH4]+ 162.02193 134.6
[M+K]+ 182.95127 127.8
[M-H]- 142.98083 125.9
[M+Na-2H]- 164.96278 132.3
[M]+ 143.98756 127.3
[M]- 143.98866 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe