CID 47002295

2-{6-hydroxy-4-methyl-3-oxo-1h,2h,3h-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

Structural Information

Molecular Formula
C9H9N3O4
SMILES
CC1=C(C(=O)NC2=C1C(=O)NN2)CC(=O)O
InChI
InChI=1S/C9H9N3O4/c1-3-4(2-5(13)14)8(15)10-7-6(3)9(16)12-11-7/h2H2,1H3,(H,13,14)(H3,10,11,12,15,16)
InChIKey
KBDBGOBOVDLILI-UHFFFAOYSA-N
Compound name
2-(4-methyl-3,6-dioxo-2,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.05931 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06659 145.2
[M+Na]+ 246.04853 157.0
[M-H]- 222.05203 142.3
[M+NH4]+ 241.09313 160.1
[M+K]+ 262.02247 151.4
[M+H-H2O]+ 206.05657 139.0
[M+HCOO]- 268.05751 162.1
[M+CH3COO]- 282.07316 179.1
[M+Na-2H]- 244.03398 148.9
[M]+ 223.05876 144.9
[M]- 223.05986 144.9
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.