CID 501376

Chembl25405

Structural Information

Molecular Formula
C20H20ClNO2
SMILES
C1CN2CCC1C(C2)OC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H20ClNO2/c21-17-5-1-15(2-6-17)20(23)16-3-7-18(8-4-16)24-19-13-22-11-9-14(19)10-12-22/h1-8,14,19H,9-13H2
InChIKey
PXFAACCCJKQJNK-UHFFFAOYSA-N
Compound name
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

341.11826 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12554 175.3
[M+Na]+ 364.10748 179.3
[M-H]- 340.11098 176.2
[M+NH4]+ 359.15208 191.9
[M+K]+ 380.08142 173.6
[M+H-H2O]+ 324.11552 166.7
[M+HCOO]- 386.11646 180.3
[M+CH3COO]- 400.13211 183.2
[M+Na-2H]- 362.09293 182.6
[M]+ 341.11771 177.9
[M]- 341.11881 177.9
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