CID 12250883

Sodium 5-(pyridin-2-yl)-4h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C8H6N4O2
SMILES
C1=CC=NC(=C1)C2=NNC(=N2)C(=O)O
InChI
InChI=1S/C8H6N4O2/c13-8(14)7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
KBNYLDUVTQSDNS-UHFFFAOYSA-N
Compound name
3-pyridin-2-yl-1H-1,2,4-triazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

190.04907 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05635 138.3
[M+Na]+ 213.03829 147.4
[M-H]- 189.04179 137.7
[M+NH4]+ 208.08289 152.4
[M+K]+ 229.01223 143.6
[M+H-H2O]+ 173.04633 129.4
[M+HCOO]- 235.04727 156.7
[M+CH3COO]- 249.06292 150.0
[M+Na-2H]- 211.02374 144.0
[M]+ 190.04852 136.2
[M]- 190.04962 136.2
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

patents stripe