CID 3004689

Nsc659523

Structural Information

Molecular Formula
C8H6N4O4S
SMILES
C1C(=O)NC(=S)N1C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C8H6N4O4S/c13-4-2-12(8(17)9-4)1-3-5(14)10-7(16)11-6(3)15/h1H,2H2,(H,9,13,17)(H2,10,11,14,15,16)
InChIKey
WFEZAQPVGBVPPM-UHFFFAOYSA-N
Compound name
5-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.01097 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.01825 158.0
[M+Na]+ 277.00019 166.8
[M-H]- 253.00369 155.7
[M+NH4]+ 272.04479 169.8
[M+K]+ 292.97413 160.1
[M+H-H2O]+ 237.00823 151.4
[M+HCOO]- 299.00917 164.9
[M+CH3COO]- 313.02482 183.1
[M+Na-2H]- 274.98564 153.4
[M]+ 254.01042 151.0
[M]- 254.01152 151.0
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.