CID 543146

17396-38-2

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

16
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 120.3
[M+Na]+ 166.97733 130.9
[M-H]- 142.98083 125.1
[M+NH4]+ 162.02193 144.4
[M+K]+ 182.95127 129.3
[M+H-H2O]+ 126.98537 116.3
[M+HCOO]- 188.98631 140.7
[M+CH3COO]- 203.00196 167.7
[M+Na-2H]- 164.96278 127.1
[M]+ 143.98756 122.6
[M]- 143.98866 122.6
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