CID 39869697

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

Structural Information

Molecular Formula
C10H11N3O4
SMILES
CC1=C(C(=O)NC2=C1C(=O)NN2C)CC(=O)O
InChI
InChI=1S/C10H11N3O4/c1-4-5(3-6(14)15)9(16)11-8-7(4)10(17)12-13(8)2/h3H2,1-2H3,(H,11,16)(H,12,17)(H,14,15)
InChIKey
PVQWSVYOYNRFSJ-UHFFFAOYSA-N
Compound name
2-(1,4-dimethyl-3,6-dioxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.07495 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.082226 148.9
[M+Na]+ 260.064168 161.6
[M-H]- 236.067674 147.5
[M+NH4]+ 255.108773 164.3
[M+K]+ 276.038108 156.6
[M+H-H2O]+ 220.072210 142.7
[M+HCOO]- 282.073151 167.0
[M+CH3COO]- 296.088801 185.6
[M+Na-2H]- 258.049616 151.9
[M]+ 237.07440142 151.2
[M]- 237.07549858 151.2
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.