CID 3003096

4-pyridyl-4-n[pyrazin-2-carboxamido]-1,2,4-triazole-5-thiol

Structural Information

Molecular Formula
C12H9N7OS
SMILES
C1=CN=CC=C1C2=NNC(=S)N2NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C12H9N7OS/c20-11(9-7-14-5-6-15-9)18-19-10(16-17-12(19)21)8-1-3-13-4-2-8/h1-7H,(H,17,21)(H,18,20)
InChIKey
NDSBVUUHLNPOGJ-UHFFFAOYSA-N
Compound name
N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.05893 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06621 165.0
[M+Na]+ 322.04815 175.7
[M-H]- 298.05165 167.2
[M+NH4]+ 317.09275 173.2
[M+K]+ 338.02209 168.0
[M+H-H2O]+ 282.05619 154.9
[M+HCOO]- 344.05713 178.6
[M+CH3COO]- 358.07278 174.7
[M+Na-2H]- 320.03360 168.5
[M]+ 299.05838 164.6
[M]- 299.05948 164.6
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

No patent data available for this compound.