CID 65362580

3-(4h-1,2,4-triazole-3-carbonyl)pyridine

Structural Information

Molecular Formula
C8H6N4O
SMILES
C1=CC(=CN=C1)C(=O)C2=NC=NN2
InChI
InChI=1S/C8H6N4O/c13-7(8-10-5-11-12-8)6-2-1-3-9-4-6/h1-5H,(H,10,11,12)
InChIKey
AKQMGFOUEMIPJW-UHFFFAOYSA-N
Compound name
pyridin-3-yl(1H-1,2,4-triazol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.05415 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06143 134.5
[M+Na]+ 197.04337 143.2
[M-H]- 173.04687 134.8
[M+NH4]+ 192.08797 149.8
[M+K]+ 213.01731 139.9
[M+H-H2O]+ 157.05141 125.2
[M+HCOO]- 219.05235 154.2
[M+CH3COO]- 233.06800 146.7
[M+Na-2H]- 195.02882 141.4
[M]+ 174.05360 132.5
[M]- 174.05470 132.5
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.