CID 713317

34102-77-7

Structural Information

Molecular Formula
C7H6N4O3
SMILES
COC(=O)C1=CC(=O)N2C(=N1)N=CN2
InChI
InChI=1S/C7H6N4O3/c1-14-6(13)4-2-5(12)11-7(10-4)8-3-9-11/h2-3H,1H3,(H,8,9,10)
InChIKey
ZUSLIXNZOAQABZ-UHFFFAOYSA-N
Compound name
methyl 7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.04399 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05127 136.6
[M+Na]+ 217.03321 148.8
[M-H]- 193.03671 135.9
[M+NH4]+ 212.07781 153.1
[M+K]+ 233.00715 145.9
[M+H-H2O]+ 177.04125 128.8
[M+HCOO]- 239.04219 157.1
[M+CH3COO]- 253.05784 178.3
[M+Na-2H]- 215.01866 144.1
[M]+ 194.04344 139.9
[M]- 194.04454 139.9
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.