CID 6474643

Chembl160413

Structural Information

Molecular Formula
C21H21ClFNO3
SMILES
C1C[N+](CCC1(C2=CC=C(C=C2)Cl)O)(C/C=C/C(=O)C3=CC=C(C=C3)F)[O-]
InChI
InChI=1S/C21H21ClFNO3/c22-18-7-5-17(6-8-18)21(26)11-14-24(27,15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h1-10,26H,11-15H2/b2-1+
InChIKey
ZXAWVXQHJXOCPD-OWOJBTEDSA-N
Compound name
(E)-4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

389.1194 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.126676 189.8
[M+Na]+ 412.108618 195.2
[M-H]- 388.112124 193.0
[M+NH4]+ 407.153223 202.2
[M+K]+ 428.082558 182.9
[M+H-H2O]+ 372.116660 185.2
[M+HCOO]- 434.117601 199.1
[M+CH3COO]- 448.133251 203.5
[M+Na-2H]- 410.094066 192.3
[M]+ 389.11885142 184.1
[M]- 389.11994858 184.1
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

No patent data available for this compound.