CID 25313177

3-{1,4-dimethyl-3,6-dioxo-1h,2h,3h,6h,7h-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

Structural Information

Molecular Formula
C11H13N3O4
SMILES
CC1=C(C(=O)NC2=C1C(=O)NN2C)CCC(=O)O
InChI
InChI=1S/C11H13N3O4/c1-5-6(3-4-7(15)16)10(17)12-9-8(5)11(18)13-14(9)2/h3-4H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
InChIKey
CABWYWLWWFMOCH-UHFFFAOYSA-N
Compound name
3-(1,4-dimethyl-3,6-dioxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0906 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 153.5
[M+Na]+ 274.07982 165.7
[M-H]- 250.08332 151.9
[M+NH4]+ 269.12442 168.3
[M+K]+ 290.05376 160.5
[M+H-H2O]+ 234.08786 147.0
[M+HCOO]- 296.08880 171.1
[M+CH3COO]- 310.10445 188.6
[M+Na-2H]- 272.06527 155.9
[M]+ 251.09005 156.0
[M]- 251.09115 156.0
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.