CID 214930

34614-29-4

Structural Information

Molecular Formula
C17H16F3N3O
SMILES
CCCCOC1=NN(C2=C1C=CC=N2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H16F3N3O/c1-2-3-10-24-16-14-8-5-9-21-15(14)23(22-16)13-7-4-6-12(11-13)17(18,19)20/h4-9,11H,2-3,10H2,1H3
InChIKey
JYEZATRKDHFEPJ-UHFFFAOYSA-N
Compound name
3-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.12454 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13182 177.1
[M+Na]+ 358.11376 188.1
[M-H]- 334.11726 177.6
[M+NH4]+ 353.15836 189.9
[M+K]+ 374.08770 181.6
[M+H-H2O]+ 318.12180 164.9
[M+HCOO]- 380.12274 193.7
[M+CH3COO]- 394.13839 209.5
[M+Na-2H]- 356.09921 181.4
[M]+ 335.12399 178.4
[M]- 335.12509 178.4
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.