CID 24988948

Mk-6186

Structural Information

Molecular Formula
C21H12Cl2N6O
SMILES
C1=CC2=C(NN=C2N=C1)CN3C4=C(C=N3)C(=C(C=C4)Cl)OC5=CC(=CC(=C5)C#N)Cl
InChI
InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
InChIKey
FZBAOOQVQXATRL-UHFFFAOYSA-N
Compound name
3-chloro-5-[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)indazol-4-yl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

20
Patents

434.04495 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.05223 199.5
[M+Na]+ 457.03417 214.9
[M-H]- 433.03767 200.5
[M+NH4]+ 452.07877 206.6
[M+K]+ 473.00811 202.0
[M+H-H2O]+ 417.04221 180.7
[M+HCOO]- 479.04315 204.8
[M+CH3COO]- 493.05880 206.3
[M+Na-2H]- 455.01962 199.6
[M]+ 434.04440 200.7
[M]- 434.04550 200.7
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