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]+ 248.13936 158.4
[M+Na]+ 270.12130 170.1
[M-H]- 246.12480 159.2
[M+NH4]+ 265.16590 175.0
[M+K]+ 286.09524 166.5
[M+H-H2O]+ 230.12934 151.8
[M+HCOO]- 292.13028 176.1
[M+CH3COO]- 306.14593 194.6
[M+Na-2H]- 268.10675 162.3
[M]+ 247.13153 162.9
[M]- 247.13263 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