CID 39870680

1-tert-butyl-3,6-dimethyl-1h-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC1=CC(=C2C(=NN(C2=N1)C(C)(C)C)C)C(=O)O
InChI
InChI=1S/C13H17N3O2/c1-7-6-9(12(17)18)10-8(2)15-16(11(10)14-7)13(3,4)5/h6H,1-5H3,(H,17,18)
InChIKey
LNABWTAJAKLZLB-UHFFFAOYSA-N
Compound name
1-tert-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.13208 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.139356 158.4
[M+Na]+ 270.121298 170.1
[M-H]- 246.124804 159.2
[M+NH4]+ 265.165903 175.0
[M+K]+ 286.095238 166.5
[M+H-H2O]+ 230.129340 151.8
[M+HCOO]- 292.130281 176.1
[M+CH3COO]- 306.145931 194.6
[M+Na-2H]- 268.106746 162.3
[M]+ 247.13153142 162.9
[M]- 247.13262858 162.9
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

patents stripe