CID 114325464

1528212-58-9

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CN=C(C=C1C(=O)O)CN2C=NN=C2
InChI
InChI=1S/C9H8N4O2/c14-9(15)7-1-2-10-8(3-7)4-13-5-11-12-6-13/h1-3,5-6H,4H2,(H,14,15)
InChIKey
AMCATXWCBYKBTK-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.06473 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 142.0
[M+Na]+ 227.05395 151.1
[M-H]- 203.05745 142.6
[M+NH4]+ 222.09855 156.3
[M+K]+ 243.02789 148.0
[M+H-H2O]+ 187.06199 132.7
[M+HCOO]- 249.06293 161.6
[M+CH3COO]- 263.07858 180.8
[M+Na-2H]- 225.03940 147.7
[M]+ 204.06418 142.1
[M]- 204.06528 142.1
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.