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

1
Patents

205.05997 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.067246 141.8
[M+Na]+ 228.049188 151.9
[M-H]- 204.052694 142.6
[M+NH4]+ 223.093793 155.4
[M+K]+ 244.023128 149.6
[M+H-H2O]+ 188.057230 131.6
[M+HCOO]- 250.058171 161.7
[M+CH3COO]- 264.073821 182.9
[M+Na-2H]- 226.034636 148.3
[M]+ 205.05942142 143.8
[M]- 205.06051858 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

patents stripe