CID 6474645

(e)-4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)but-2-en-1-one

Structural Information

Molecular Formula
C21H21ClFNO2
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C/C=C/C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H21ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h1-10,26H,11-15H2/b2-1+
InChIKey
OSPPRPYKZVTICX-OWOJBTEDSA-N
Compound name
(E)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

373.12448 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13176 187.8
[M+Na]+ 396.11370 193.9
[M-H]- 372.11720 192.4
[M+NH4]+ 391.15830 200.0
[M+K]+ 412.08764 186.1
[M+H-H2O]+ 356.12174 177.8
[M+HCOO]- 418.12268 198.1
[M+CH3COO]- 432.13833 212.0
[M+Na-2H]- 394.09915 187.7
[M]+ 373.12393 184.4
[M]- 373.12503 184.4
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