CID 325286

2h-thiopyran-3,5(4h,6h)-dione

Structural Information

Molecular Formula
C5H6O2S
SMILES
C1C(=O)CSCC1=O
InChI
InChI=1S/C5H6O2S/c6-4-1-5(7)3-8-2-4/h1-3H2
InChIKey
VDHPFHUCOPGRLS-UHFFFAOYSA-N
Compound name
thiane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

138
Patents

130.00885 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.01613 123.6
[M+Na]+ 152.99807 134.5
[M+NH4]+ 148.04267 133.0
[M+K]+ 168.97201 127.0
[M-H]- 129.00157 125.4
[M+Na-2H]- 150.98352 128.4
[M]+ 130.00830 126.0
[M]- 130.00940 126.0
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