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]+ 175.061426 134.5
[M+Na]+ 197.043368 143.2
[M-H]- 173.046874 134.8
[M+NH4]+ 192.087973 149.8
[M+K]+ 213.017308 139.9
[M+H-H2O]+ 157.051410 125.2
[M+HCOO]- 219.052351 154.2
[M+CH3COO]- 233.068001 146.7
[M+Na-2H]- 195.028816 141.4
[M]+ 174.05360142 132.5
[M]- 174.05469858 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.