CID 170425

41081-79-2

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
1
Annotation Hits

6
References

25
Patents

194.04399 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05127 138.2
[M+Na]+ 217.03321 150.7
[M+NH4]+ 212.07781 143.2
[M+K]+ 233.00715 149.2
[M-H]- 193.03671 135.6
[M+Na-2H]- 215.01866 142.1
[M]+ 194.04344 138.8
[M]- 194.04454 138.8
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