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]+ 250.11862 155.3
[M+Na]+ 272.10056 167.5
[M-H]- 248.10406 154.9
[M+NH4]+ 267.14516 171.1
[M+K]+ 288.07450 162.8
[M+H-H2O]+ 232.10860 148.5
[M+HCOO]- 294.10954 173.8
[M+CH3COO]- 308.12519 192.2
[M+Na-2H]- 270.08601 157.6
[M]+ 249.11079 159.3
[M]- 249.11189 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.