CID 3003104

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

Structural Information

Molecular Formula
C13H10N6OS
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NNC2=S)C3=NC=CN=C3
InChI
InChI=1S/C13H10N6OS/c20-12(9-4-2-1-3-5-9)18-19-11(16-17-13(19)21)10-8-14-6-7-15-10/h1-8H,(H,17,21)(H,18,20)
InChIKey
GQBDFZXSCQVBNI-UHFFFAOYSA-N
Compound name
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

298.0637 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07098 165.1
[M+Na]+ 321.05292 175.3
[M-H]- 297.05642 168.4
[M+NH4]+ 316.09752 174.7
[M+K]+ 337.02686 167.8
[M+H-H2O]+ 281.06096 155.3
[M+HCOO]- 343.06190 179.7
[M+CH3COO]- 357.07755 175.2
[M+Na-2H]- 319.03837 168.1
[M]+ 298.06315 164.6
[M]- 298.06425 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.