CID 465588

Chembl161488

Structural Information

Molecular Formula
C21H20ClNO2
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC#CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20ClNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,12-16H2
InChIKey
NZKFKFDOEVJMJZ-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-phenylbut-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

353.11826 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12554 186.8
[M+Na]+ 376.10748 195.8
[M-H]- 352.11098 190.0
[M+NH4]+ 371.15208 198.2
[M+K]+ 392.08142 184.7
[M+H-H2O]+ 336.11552 172.3
[M+HCOO]- 398.11646 193.4
[M+CH3COO]- 412.13211 193.8
[M+Na-2H]- 374.09293 186.8
[M]+ 353.11771 178.7
[M]- 353.11881 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.