CID 2858243

7-oxo-5-phenyl-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

Molecular Formula
C12H8N4O3
SMILES
C1=CC=C(C=C1)C2=CC(=O)N3C(=N2)N=C(N3)C(=O)O
InChI
InChI=1S/C12H8N4O3/c17-9-6-8(7-4-2-1-3-5-7)13-12-14-10(11(18)19)15-16(9)12/h1-6H,(H,18,19)(H,13,14,15)
InChIKey
NRMOOPDXYOLKQV-UHFFFAOYSA-N
Compound name
7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.05963 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.06691 154.1
[M+Na]+ 279.04885 165.7
[M-H]- 255.05235 155.4
[M+NH4]+ 274.09345 166.9
[M+K]+ 295.02279 159.9
[M+H-H2O]+ 239.05689 145.1
[M+HCOO]- 301.05783 172.6
[M+CH3COO]- 315.07348 165.7
[M+Na-2H]- 277.03430 160.2
[M]+ 256.05908 155.2
[M]- 256.06018 155.2
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.