CID 24885465

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

Structural Information

Molecular Formula
C19H10Cl2FN5O
SMILES
C1=CC(=C(C(=C1CC2=C3C=CN=NC3=NN2)F)OC4=CC(=CC(=C4)C#N)Cl)Cl
InChI
InChI=1S/C19H10Cl2FN5O/c20-12-5-10(9-23)6-13(8-12)28-18-15(21)2-1-11(17(18)22)7-16-14-3-4-24-26-19(14)27-25-16/h1-6,8H,7H2,(H,25,26,27)
InChIKey
VUSRPIMIIYIJFV-UHFFFAOYSA-N
Compound name
3-chloro-5-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

413.02466 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.03194 190.1
[M+Na]+ 436.01388 204.6
[M-H]- 412.01738 190.1
[M+NH4]+ 431.05848 197.0
[M+K]+ 451.98782 192.7
[M+H-H2O]+ 396.02192 171.4
[M+HCOO]- 458.02286 195.0
[M+CH3COO]- 472.03851 197.1
[M+Na-2H]- 433.99933 191.0
[M]+ 413.02411 188.8
[M]- 413.02521 188.8
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

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