CID 1132972

5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid

Structural Information

Molecular Formula
C8H8N4O2
SMILES
CC1=CC(=NC2=NN=C(N12)C(=O)O)C
InChI
InChI=1S/C8H8N4O2/c1-4-3-5(2)12-6(7(13)14)10-11-8(12)9-4/h3H,1-2H3,(H,13,14)
InChIKey
YFTGQBVYIOJXMV-UHFFFAOYSA-N
Compound name
5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.06473 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07201 139.2
[M+Na]+ 215.05395 151.8
[M-H]- 191.05745 138.6
[M+NH4]+ 210.09855 156.1
[M+K]+ 231.02789 148.6
[M+H-H2O]+ 175.06199 131.6
[M+HCOO]- 237.06293 158.9
[M+CH3COO]- 251.07858 181.7
[M+Na-2H]- 213.03940 145.4
[M]+ 192.06418 142.6
[M]- 192.06528 142.6
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.