CID 44784957

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

Structural Information

Molecular Formula
C8H6N4O2
SMILES
C1=CN=CC(=C1N2C=NC=N2)C(=O)O
InChI
InChI=1S/C8H6N4O2/c13-8(14)6-3-9-2-1-7(6)12-5-10-4-11-12/h1-5H,(H,13,14)
InChIKey
GEILSGWXWVZRQO-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-yl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 137.6
[M+Na]+ 213.038288 147.1
[M-H]- 189.041794 138.3
[M+NH4]+ 208.082893 152.4
[M+K]+ 229.012228 144.2
[M+H-H2O]+ 173.046330 128.4
[M+HCOO]- 235.047271 157.5
[M+CH3COO]- 249.062921 150.0
[M+Na-2H]- 211.023736 143.7
[M]+ 190.04852142 137.4
[M]- 190.04961858 137.4
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