CID 25058138

Refchem:490676

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

2
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

patents stripe