CID 170425

40775-86-8

Structural Information

Molecular Formula
C7H6N4O3
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)C(=O)O
InChI
InChI=1S/C7H6N4O3/c1-3-2-4(12)11-7(8-3)9-5(10-11)6(13)14/h2H,1H3,(H,13,14)(H,8,9,10)
InChIKey
ARNOIIJLIFFFKC-UHFFFAOYSA-N
Compound name
5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

26
Patents

194.04399 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.051266 137.5
[M+Na]+ 217.033208 150.2
[M-H]- 193.036714 135.8
[M+NH4]+ 212.077813 153.5
[M+K]+ 233.007148 146.4
[M+H-H2O]+ 177.041250 130.3
[M+HCOO]- 239.042191 156.4
[M+CH3COO]- 253.057841 177.8
[M+Na-2H]- 215.018656 143.8
[M]+ 194.04344142 139.5
[M]- 194.04453858 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe