CID 325286

Thiane-3,5-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

160
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 121.6
[M+Na]+ 152.99807 129.1
[M-H]- 129.00157 125.4
[M+NH4]+ 148.04267 144.1
[M+K]+ 168.97201 127.9
[M+H-H2O]+ 113.00611 116.9
[M+HCOO]- 175.00705 138.7
[M+CH3COO]- 189.02270 167.6
[M+Na-2H]- 150.98352 125.0
[M]+ 130.00830 119.9
[M]- 130.00940 119.9
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