CID 16045418

Mk-4965

Structural Information

Molecular Formula
C20H13Cl2N5O2
SMILES
C1=CC(=C(C=C1OCC2=C3C=CC(=NC3=NN2)N)OC4=CC(=CC(=C4)C#N)Cl)Cl
InChI
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
InChIKey
KXDIHAQCVNNLIB-UHFFFAOYSA-N
Compound name
3-[5-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

14
Patents

425.04462 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.05190 199.0
[M+Na]+ 448.03384 212.5
[M-H]- 424.03734 201.4
[M+NH4]+ 443.07844 206.4
[M+K]+ 464.00778 201.5
[M+H-H2O]+ 408.04188 182.2
[M+HCOO]- 470.04282 206.5
[M+CH3COO]- 484.05847 206.0
[M+Na-2H]- 446.01929 199.7
[M]+ 425.04407 198.6
[M]- 425.04517 198.6
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