CID 63233487

Ethyl 3-(pyridin-4-yl)-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula
C10H10N4O2
SMILES
CCOC(=O)C1=NC(=NN1)C2=CC=NC=C2
InChI
InChI=1S/C10H10N4O2/c1-2-16-10(15)9-12-8(13-14-9)7-3-5-11-6-4-7/h3-6H,2H2,1H3,(H,12,13,14)
InChIKey
UJKRJSJBLVQOCT-UHFFFAOYSA-N
Compound name
ethyl 3-pyridin-4-yl-1H-1,2,4-triazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

218.08037 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.087646 146.8
[M+Na]+ 241.069588 155.5
[M-H]- 217.073094 147.3
[M+NH4]+ 236.114193 160.6
[M+K]+ 257.043528 152.2
[M+H-H2O]+ 201.077630 137.3
[M+HCOO]- 263.078571 166.0
[M+CH3COO]- 277.094221 183.1
[M+Na-2H]- 239.055036 151.9
[M]+ 218.07982142 147.2
[M]- 218.08091858 147.2
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

patents stripe