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]+ 390.12668 189.8
[M+Na]+ 412.10862 195.2
[M-H]- 388.11212 193.0
[M+NH4]+ 407.15322 202.2
[M+K]+ 428.08256 182.9
[M+H-H2O]+ 372.11666 185.2
[M+HCOO]- 434.11760 199.1
[M+CH3COO]- 448.13325 203.5
[M+Na-2H]- 410.09407 192.3
[M]+ 389.11885 184.1
[M]- 389.11995 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.