CID 235095

Thiomorpholine-3,5-dione

Structural Information

Molecular Formula
C4H5NO2S
SMILES
C1C(=O)NC(=O)CS1
InChI
InChI=1S/C4H5NO2S/c6-3-1-8-2-4(7)5-3/h1-2H2,(H,5,6,7)
InChIKey
GVJBLPOCCUVISD-UHFFFAOYSA-N
Compound name
thiomorpholine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1476
Patents

131.0041 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.01138 122.4
[M+Na]+ 153.99332 129.9
[M-H]- 129.99682 123.3
[M+NH4]+ 149.03792 142.7
[M+K]+ 169.96726 127.7
[M+H-H2O]+ 114.00136 117.1
[M+HCOO]- 176.00230 136.9
[M+CH3COO]- 190.01795 164.5
[M+Na-2H]- 151.97877 125.6
[M]+ 131.00355 118.9
[M]- 131.00465 118.9
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