CID 25131892

Chembl523972

Structural Information

Molecular Formula
C20H12Cl2N4O2
SMILES
C1=CC(=C(C=C1OCC2=C3C=CN=CC3=NN2)OC4=CC(=CC(=C4)C#N)Cl)Cl
InChI
InChI=1S/C20H12Cl2N4O2/c21-13-5-12(9-23)6-15(7-13)28-20-8-14(1-2-17(20)22)27-11-19-16-3-4-24-10-18(16)25-26-19/h1-8,10H,11H2,(H,25,26)
InChIKey
BUECGHMIFPUORL-UHFFFAOYSA-N
Compound name
3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.03372 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.04100 193.5
[M+Na]+ 433.02294 207.4
[M-H]- 409.02644 196.0
[M+NH4]+ 428.06754 201.8
[M+K]+ 448.99688 195.9
[M+H-H2O]+ 393.03098 176.4
[M+HCOO]- 455.03192 200.7
[M+CH3COO]- 469.04757 201.1
[M+Na-2H]- 431.00839 195.2
[M]+ 410.03317 194.0
[M]- 410.03427 194.0
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.