CID 25058137

Chembl456649

Structural Information

Molecular Formula
C19H10BrClFN5O
SMILES
C1=CC(=C(C(=C1CC2=NNC3=C2C=CN=N3)F)OC4=CC(=CC(=C4)C#N)Cl)Br
InChI
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
InChIKey
OHQMEDBYNUAVNE-UHFFFAOYSA-N
Compound name
3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

456.97412 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.98140 190.6
[M+Na]+ 479.96334 207.0
[M-H]- 455.96684 192.8
[M+NH4]+ 475.00794 199.3
[M+K]+ 495.93728 189.6
[M+H-H2O]+ 439.97138 179.0
[M+HCOO]- 501.97232 200.8
[M+CH3COO]- 515.98797 199.6
[M+Na-2H]- 477.94879 193.3
[M]+ 456.97357 204.8
[M]- 456.97467 204.8
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