CID 544260

1lambda4-thiane-1,4-dione

Structural Information

Molecular Formula
C5H8O2S
SMILES
C1CS(=O)CCC1=O
InChI
InChI=1S/C5H8O2S/c6-5-1-3-8(7)4-2-5/h1-4H2
InChIKey
CZSXIGLHRRJGPZ-UHFFFAOYSA-N
Compound name
1-oxothian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

132.0245 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 122.0
[M+Na]+ 155.01372 129.5
[M-H]- 131.01722 125.8
[M+NH4]+ 150.05832 144.5
[M+K]+ 170.98766 128.2
[M+H-H2O]+ 115.02176 117.3
[M+HCOO]- 177.02270 139.1
[M+CH3COO]- 191.03835 167.7
[M+Na-2H]- 152.99917 125.4
[M]+ 132.02395 120.3
[M]- 132.02505 120.3
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