CID 3004933

Nsc663998

Structural Information

Molecular Formula
C5H4N6O2S3
SMILES
C1(=S)NC(=O)N(N1)C(=S)N2C(=O)NC(=S)N2
InChI
InChI=1S/C5H4N6O2S3/c12-3-6-1(14)8-10(3)5(16)11-4(13)7-2(15)9-11/h(H2,6,8,12,14)(H2,7,9,13,15)
InChIKey
KPOGFKYTRZKZPY-UHFFFAOYSA-N
Compound name
2-(5-oxo-3-sulfanylidene-1,2,4-triazolidine-1-carbothioyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.95578 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.96306 154.3
[M+Na]+ 298.94500 169.9
[M-H]- 274.94850 151.2
[M+NH4]+ 293.98960 165.5
[M+K]+ 314.91894 159.1
[M+H-H2O]+ 258.95304 150.9
[M+HCOO]- 320.95398 155.9
[M+CH3COO]- 334.96963 164.0
[M+Na-2H]- 296.93045 149.3
[M]+ 275.95523 152.4
[M]- 275.95633 152.4
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.