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]+ 206.067246 143.6
[M+Na]+ 228.049188 153.6
[M-H]- 204.052694 142.1
[M+NH4]+ 223.093793 156.0
[M+K]+ 244.023128 149.6
[M+H-H2O]+ 188.057230 134.3
[M+HCOO]- 250.058171 160.5
[M+CH3COO]- 264.073821 154.8
[M+Na-2H]- 226.034636 148.3
[M]+ 205.05942142 142.4
[M]- 205.06051858 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.