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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.03562	133.4
[M+Na]+	203.01756	145.1
[M-H]-	179.02106	130.1
[M+NH4]+	198.06216	148.9
[M+K]+	218.99150	140.7
[M+H-H2O]+	163.02560	126.3
[M+HCOO]-	225.02654	151.2
[M+CH3COO]-	239.04219	145.7
[M+Na-2H]-	201.00301	140.5
[M]+	180.02779	132.8
[M]-	180.02889	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe