CID 512945

Methyl 4-phenyl-5-(2-pyridyl)-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C15H12N4O2
SMILES
COC(=O)C1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=N3
InChI
InChI=1S/C15H12N4O2/c1-21-15(20)14-18-17-13(12-9-5-6-10-16-12)19(14)11-7-3-2-4-8-11/h2-10H,1H3
InChIKey
UGQGONWPXCLYCB-UHFFFAOYSA-N
Compound name
methyl 4-phenyl-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.09604 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10332 163.0
[M+Na]+ 303.08526 172.0
[M-H]- 279.08876 168.1
[M+NH4]+ 298.12986 174.6
[M+K]+ 319.05920 167.5
[M+H-H2O]+ 263.09330 151.8
[M+HCOO]- 325.09424 183.2
[M+CH3COO]- 339.10989 174.2
[M+Na-2H]- 301.07071 167.5
[M]+ 280.09549 164.6
[M]- 280.09659 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.