CID 3003108

4-amino-n-(3-pyrazin-2-yl-5-sulfanyl-1,2,4-triazol-4-yl)benzamide

Structural Information

Molecular Formula
C13H11N7OS
SMILES
C1=CC(=CC=C1C(=O)NN2C(=NNC2=S)C3=NC=CN=C3)N
InChI
InChI=1S/C13H11N7OS/c14-9-3-1-8(2-4-9)12(21)19-20-11(17-18-13(20)22)10-7-15-5-6-16-10/h1-7H,14H2,(H,18,22)(H,19,21)
InChIKey
SPZVQAHYPGNMLQ-UHFFFAOYSA-N
Compound name
4-amino-N-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0746 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08188 168.7
[M+Na]+ 336.06382 178.9
[M-H]- 312.06732 172.0
[M+NH4]+ 331.10842 177.5
[M+K]+ 352.03776 170.9
[M+H-H2O]+ 296.07186 159.1
[M+HCOO]- 358.07280 183.8
[M+CH3COO]- 372.08845 178.4
[M+Na-2H]- 334.04927 171.2
[M]+ 313.07405 167.1
[M]- 313.07515 167.1
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.