CID 315396

Nsc240562

Structural Information

Molecular Formula
C8H6N4O6S2
SMILES
C1(C(=O)NC(=O)NC1=O)SSC2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C8H6N4O6S2/c13-3-1(4(14)10-7(17)9-3)19-20-2-5(15)11-8(18)12-6(2)16/h1-2H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)
InChIKey
GZDJZHFVNOEITO-UHFFFAOYSA-N
Compound name
5-[(2,4,6-trioxo-1,3-diazinan-5-yl)disulfanyl]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.97287 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.98015 166.8
[M+Na]+ 340.96209 173.5
[M-H]- 316.96559 161.8
[M+NH4]+ 336.00669 173.1
[M+K]+ 356.93603 165.2
[M+H-H2O]+ 300.97013 160.6
[M+HCOO]- 362.97107 165.0
[M+CH3COO]- 376.98672 193.4
[M+Na-2H]- 338.94754 162.6
[M]+ 317.97232 160.0
[M]- 317.97342 160.0
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.