CID 137698671

6-(1h-1,2,4-triazol-3-yl)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C8H6N4O2
SMILES
C1=CC(=NC=C1C(=O)O)C2=NC=NN2
InChI
InChI=1S/C8H6N4O2/c13-8(14)5-1-2-6(9-3-5)7-10-4-11-12-7/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
KDDNFIYRWFSBIJ-UHFFFAOYSA-N
Compound name
6-(1H-1,2,4-triazol-5-yl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.04907 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.056346 138.3
[M+Na]+ 213.038288 147.4
[M-H]- 189.041794 137.7
[M+NH4]+ 208.082893 152.4
[M+K]+ 229.012228 143.6
[M+H-H2O]+ 173.046330 129.4
[M+HCOO]- 235.047271 156.7
[M+CH3COO]- 249.062921 150.0
[M+Na-2H]- 211.023736 144.0
[M]+ 190.04852142 136.2
[M]- 190.04961858 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