CID 24886846

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

Structural Information

Molecular Formula
C20H10BrFN6O
SMILES
C1=CC(=C(C(=C1CC2=C3C=CN=NC3=NN2)F)OC4=CC(=CC(=C4)C#N)C#N)Br
InChI
InChI=1S/C20H10BrFN6O/c21-16-2-1-13(8-17-15-3-4-25-27-20(15)28-26-17)18(22)19(16)29-14-6-11(9-23)5-12(7-14)10-24/h1-7H,8H2,(H,26,27,28)
InChIKey
VNEYVXJMQOWBHM-UHFFFAOYSA-N
Compound name
5-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

448.00836 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.01564 186.5
[M+Na]+ 470.99758 199.5
[M-H]- 447.00108 185.6
[M+NH4]+ 466.04218 191.4
[M+K]+ 486.97152 184.8
[M+H-H2O]+ 431.00562 171.0
[M+HCOO]- 493.00656 195.7
[M+CH3COO]- 507.02221 191.2
[M+Na-2H]- 468.98303 186.5
[M]+ 448.00781 190.1
[M]- 448.00891 190.1
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