CID 16045340

Mk-1107

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
1
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 193.7
[M+Na]+ 433.02294 211.3
[M+NH4]+ 428.06754 198.0
[M+K]+ 448.99688 199.9
[M-H]- 409.02644 191.3
[M+Na-2H]- 431.00839 200.1
[M]+ 410.03317 195.5
[M]- 410.03427 195.5
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