CID 6030427

134811-21-5

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
C/C=C/C=C1C(=O)NC(=S)NC1=O
InChI
InChI=1S/C8H8N2O2S/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h2-4H,1H3,(H2,9,10,11,12,13)/b3-2+
InChIKey
KXNPSQQNORGKEB-NSCUHMNNSA-N
Compound name
5-[(E)-but-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.03065 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.037926 141.9
[M+Na]+ 219.019868 150.1
[M-H]- 195.023374 140.0
[M+NH4]+ 214.064473 158.0
[M+K]+ 234.993808 144.0
[M+H-H2O]+ 179.027910 136.2
[M+HCOO]- 241.028851 152.9
[M+CH3COO]- 255.044501 175.5
[M+Na-2H]- 217.005316 141.2
[M]+ 196.03010142 137.0
[M]- 196.03119858 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.