CID 214909

Itf 1023

Structural Information

Molecular Formula
C21H23F3N4O
SMILES
C1CCCN(CC1)CCOC2=NN(C3=C2C=CC=N3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H23F3N4O/c22-21(23,24)16-7-5-8-17(15-16)28-19-18(9-6-10-25-19)20(26-28)29-14-13-27-11-3-1-2-4-12-27/h5-10,15H,1-4,11-14H2
InChIKey
DPXRCERCUVACRU-UHFFFAOYSA-N
Compound name
3-[2-(azepan-1-yl)ethoxy]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1824 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18968 191.5
[M+Na]+ 427.17162 198.3
[M-H]- 403.17512 194.1
[M+NH4]+ 422.21622 198.8
[M+K]+ 443.14556 194.9
[M+H-H2O]+ 387.17966 176.9
[M+HCOO]- 449.18060 202.4
[M+CH3COO]- 463.19625 198.5
[M+Na-2H]- 425.15707 192.8
[M]+ 404.18185 185.3
[M]- 404.18295 185.3
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.