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]+ 238.08223 148.9
[M+Na]+ 260.06417 161.6
[M-H]- 236.06767 147.5
[M+NH4]+ 255.10877 164.3
[M+K]+ 276.03811 156.6
[M+H-H2O]+ 220.07221 142.7
[M+HCOO]- 282.07315 167.0
[M+CH3COO]- 296.08880 185.6
[M+Na-2H]- 258.04962 151.9
[M]+ 237.07440 151.2
[M]- 237.07550 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.