CID 16045340

3-chloro-5-[2-chloro-5-(1h-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

Structural Information

Molecular Formula
C20H12Cl2N4O2
SMILES
C1=CC2=C(NN=C2N=C1)COC3=CC(=C(C=C3)Cl)OC4=CC(=CC(=C4)C#N)Cl
InChI
InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
InChIKey
SVMHTBVIPYVDIL-UHFFFAOYSA-N
Compound name
3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

12
Patents

410.03372 Da
Monoisotopic Mass

4.8
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

patents stripe