CID 16450093

890626-47-8

Structural Information

Molecular Formula
C7H6N4O3
SMILES
CC1=NNC2=NC=C(C(=O)N12)C(=O)O
InChI
InChI=1S/C7H6N4O3/c1-3-9-10-7-8-2-4(6(13)14)5(12)11(3)7/h2H,1H3,(H,8,10)(H,13,14)
InChIKey
BZMFQSGLZIGNNP-UHFFFAOYSA-N
Compound name
3-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 137.5
[M+Na]+ 217.03321 150.2
[M-H]- 193.03671 135.8
[M+NH4]+ 212.07781 153.5
[M+K]+ 233.00715 146.4
[M+H-H2O]+ 177.04125 130.3
[M+HCOO]- 239.04219 156.4
[M+CH3COO]- 253.05784 177.8
[M+Na-2H]- 215.01866 143.8
[M]+ 194.04344 139.5
[M]- 194.04454 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.