CID 78953592

Methyl 1-(pyrimidin-2-yl)-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C8H7N5O2
SMILES
COC(=O)C1=NN(C=N1)C2=NC=CC=N2
InChI
InChI=1S/C8H7N5O2/c1-15-7(14)6-11-5-13(12-6)8-9-3-2-4-10-8/h2-5H,1H3
InChIKey
NBCLKNNSTJKNTM-UHFFFAOYSA-N
Compound name
methyl 1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.05997 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.06725 141.8
[M+Na]+ 228.04919 151.9
[M-H]- 204.05269 142.6
[M+NH4]+ 223.09379 155.4
[M+K]+ 244.02313 149.6
[M+H-H2O]+ 188.05723 131.6
[M+HCOO]- 250.05817 161.7
[M+CH3COO]- 264.07382 182.9
[M+Na-2H]- 226.03464 148.3
[M]+ 205.05942 143.8
[M]- 205.06052 143.8
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.