CID 3003098

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

Structural Information

Molecular Formula
C13H9N7O3S
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2NC(=O)C3=NC=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N7O3S/c21-12(10-7-14-5-6-15-10)18-19-11(16-17-13(19)24)8-1-3-9(4-2-8)20(22)23/h1-7H,(H,17,24)(H,18,21)
InChIKey
AMDIQHBDBSEPEN-UHFFFAOYSA-N
Compound name
N-[3-(4-nitrophenyl)-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

343.04877 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.05605 170.6
[M+Na]+ 366.03799 178.4
[M-H]- 342.04149 174.4
[M+NH4]+ 361.08259 177.1
[M+K]+ 382.01193 167.4
[M+H-H2O]+ 326.04603 164.8
[M+HCOO]- 388.04697 185.9
[M+CH3COO]- 402.06262 200.4
[M+Na-2H]- 364.02344 176.5
[M]+ 343.04822 167.8
[M]- 343.04932 167.8
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.