CID 24885468

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

Structural Information

Molecular Formula
C20H11BrClFN4O
SMILES
C1=CC(=C(C(=C1CC2=C3C=CN=CC3=NN2)F)OC4=CC(=CC(=C4)C#N)Cl)Br
InChI
InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
InChIKey
AZARJASHNJUTBT-UHFFFAOYSA-N
Compound name
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

455.97888 Da
Monoisotopic Mass

5.1
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

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