CID 25058138

3-(2-bromo-4-(1h-pyrazolo(3,4-c)pyridazin-3-ylmethyl)phenoxy)-5-methylbenzonitrile

Structural Information

Molecular Formula
C20H14BrN5O
SMILES
CC1=CC(=CC(=C1)OC2=C(C=C(C=C2)CC3=NNC4=C3C=CN=N4)Br)C#N
InChI
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
InChIKey
YYGZQXRLQMFHDH-UHFFFAOYSA-N
Compound name
3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.03818 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04546 187.9
[M+Na]+ 442.02740 202.3
[M-H]- 418.03090 191.0
[M+NH4]+ 437.07200 196.9
[M+K]+ 458.00134 186.2
[M+H-H2O]+ 402.03544 176.7
[M+HCOO]- 464.03638 202.5
[M+CH3COO]- 478.05203 197.0
[M+Na-2H]- 440.01285 191.5
[M]+ 419.03763 201.0
[M]- 419.03873 201.0
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

No patent data available for this compound.