CID 16045336

3-chloro-5-[2-chloro-5-(1h-indazol-3-ylmethoxy)phenoxy]benzonitrile

Structural Information

Molecular Formula
C21H13Cl2N3O2
SMILES
C1=CC2=C(NN=C2C=C1)COC3=CC(=C(C=C3)Cl)OC4=CC(=CC(=C4)C#N)Cl
InChI
InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
InChIKey
WHCLIFOVZDANCU-UHFFFAOYSA-N
Compound name
3-chloro-5-[2-chloro-5-(2H-indazol-3-ylmethoxy)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

409.03848 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.04576 196.6
[M+Na]+ 432.02770 210.7
[M-H]- 408.03120 200.5
[M+NH4]+ 427.07230 206.3
[M+K]+ 448.00164 198.7
[M+H-H2O]+ 392.03574 180.5
[M+HCOO]- 454.03668 204.9
[M+CH3COO]- 468.05233 204.6
[M+Na-2H]- 430.01315 197.7
[M]+ 409.03793 197.3
[M]- 409.03903 197.3
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