CID 25247571

1011398-84-7

Structural Information

Molecular Formula
C18H15F2N3O3
SMILES
CN1C2=C(C(=CC(=N2)C3=CC=C(C=C3)OC(F)F)C(=O)O)C(=N1)C4CC4
InChI
InChI=1S/C18H15F2N3O3/c1-23-16-14(15(22-23)10-2-3-10)12(17(24)25)8-13(21-16)9-4-6-11(7-5-9)26-18(19)20/h4-8,10,18H,2-3H2,1H3,(H,24,25)
InChIKey
AEPUXWAFQYIKOK-UHFFFAOYSA-N
Compound name
3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.10815 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11543 182.3
[M+Na]+ 382.09737 194.3
[M-H]- 358.10087 186.7
[M+NH4]+ 377.14197 188.5
[M+K]+ 398.07131 186.6
[M+H-H2O]+ 342.10541 171.6
[M+HCOO]- 404.10635 198.8
[M+CH3COO]- 418.12200 191.8
[M+Na-2H]- 380.08282 182.0
[M]+ 359.10760 186.4
[M]- 359.10870 186.4
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.