CID 24885259

3-(6-bromo-2-fluoro-3-{1h-pyrazolo[3,4-b]pyridin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile

Structural Information

Molecular Formula
C20H11BrClFN4O
SMILES
C1=CC2=C(NN=C2N=C1)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F
InChI
InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
InChIKey
ZOPMUEQEVARESV-UHFFFAOYSA-N
Compound name
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

455.97888 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.98616 194.6
[M+Na]+ 478.96810 211.2
[M-H]- 454.97160 198.1
[M+NH4]+ 474.01270 204.7
[M+K]+ 494.94204 193.3
[M+H-H2O]+ 438.97614 183.6
[M+HCOO]- 500.97708 205.8
[M+CH3COO]- 514.99273 203.9
[M+Na-2H]- 476.95355 196.7
[M]+ 455.97833 208.9
[M]- 455.97943 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe