CID 135523797

864872-01-5

Structural Information

Molecular Formula
C6H4N4O3
SMILES
C1=NC2=NNC(=C2C(=O)N1)C(=O)O
InChI
InChI=1S/C6H4N4O3/c11-5-2-3(6(12)13)9-10-4(2)7-1-8-5/h1H,(H,12,13)(H2,7,8,9,10,11)
InChIKey
BKRHQMHIXPQFQI-UHFFFAOYSA-N
Compound name
4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.02834 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.035616 133.4
[M+Na]+ 203.017558 145.1
[M-H]- 179.021064 130.1
[M+NH4]+ 198.062163 148.9
[M+K]+ 218.991498 140.7
[M+H-H2O]+ 163.025600 126.3
[M+HCOO]- 225.026541 151.2
[M+CH3COO]- 239.042191 145.7
[M+Na-2H]- 201.003006 140.5
[M]+ 180.02779142 132.8
[M]- 180.02888858 132.8
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

patents stripe