CID 61702026

4-methyl-2-(4h-1,2,4-triazol-3-yl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C8H7N5O2
SMILES
CC1=NC(=NC=C1C(=O)O)C2=NC=NN2
InChI
InChI=1S/C8H7N5O2/c1-4-5(8(14)15)2-9-6(12-4)7-10-3-11-13-7/h2-3H,1H3,(H,14,15)(H,10,11,13)
InChIKey
MUVCALKZMCNFQW-UHFFFAOYSA-N
Compound name
4-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.05997 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.06725 143.6
[M+Na]+ 228.04919 153.6
[M-H]- 204.05269 142.1
[M+NH4]+ 223.09379 156.0
[M+K]+ 244.02313 149.6
[M+H-H2O]+ 188.05723 134.3
[M+HCOO]- 250.05817 160.5
[M+CH3COO]- 264.07382 154.8
[M+Na-2H]- 226.03464 148.3
[M]+ 205.05942 142.4
[M]- 205.06052 142.4
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.