CID 56828722

1340338-96-6

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC(=CN=C1)CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C9H8N4O2/c14-9(15)8-6-13(12-11-8)5-7-2-1-3-10-4-7/h1-4,6H,5H2,(H,14,15)
InChIKey
RJMGKACITMCULW-UHFFFAOYSA-N
Compound name
1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.06473 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 142.0
[M+Na]+ 227.053948 151.1
[M-H]- 203.057454 142.6
[M+NH4]+ 222.098553 156.3
[M+K]+ 243.027888 148.0
[M+H-H2O]+ 187.061990 132.7
[M+HCOO]- 249.062931 161.6
[M+CH3COO]- 263.078581 180.8
[M+Na-2H]- 225.039396 147.7
[M]+ 204.06418142 142.1
[M]- 204.06527858 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.