CID 25248185

1018127-56-4

Structural Information

Molecular Formula
C17H16FN3O2
SMILES
CC1=NN(C2=C1C(=CC(=N2)C(C)C)C(=O)O)C3=CC=CC=C3F
InChI
InChI=1S/C17H16FN3O2/c1-9(2)13-8-11(17(22)23)15-10(3)20-21(16(15)19-13)14-7-5-4-6-12(14)18/h4-9H,1-3H3,(H,22,23)
InChIKey
BXSUCJBFZBTLTD-UHFFFAOYSA-N
Compound name
1-(2-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12265 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12993 172.2
[M+Na]+ 336.11187 183.5
[M-H]- 312.11537 174.9
[M+NH4]+ 331.15647 185.5
[M+K]+ 352.08581 177.8
[M+H-H2O]+ 296.11991 162.6
[M+HCOO]- 358.12085 189.5
[M+CH3COO]- 372.13650 207.5
[M+Na-2H]- 334.09732 173.0
[M]+ 313.12210 174.9
[M]- 313.12320 174.9
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

No patent data available for this compound.