CID 39869734

3-{1,4,6-trimethyl-3-oxo-1h,2h,3h-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

Structural Information

Molecular Formula
C12H15N3O3
SMILES
CC1=C(C(=NC2=C1C(=O)NN2C)C)CCC(=O)O
InChI
InChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)14-15(11)3/h4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKey
MZDLHLPASORXEY-UHFFFAOYSA-N
Compound name
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.11134 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.118616 155.3
[M+Na]+ 272.100558 167.5
[M-H]- 248.104064 154.9
[M+NH4]+ 267.145163 171.1
[M+K]+ 288.074498 162.8
[M+H-H2O]+ 232.108600 148.5
[M+HCOO]- 294.109541 173.8
[M+CH3COO]- 308.125191 192.2
[M+Na-2H]- 270.086006 157.6
[M]+ 249.11079142 159.3
[M]- 249.11188858 159.3
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.