CID 118753530

Chembl3544515

Structural Information

Molecular Formula

C₂₁H₂₄ClFNO₂

SMILES

C1C[N+](=CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O

InChI

InChI=1S/C21H24ClFNO2/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/h3-10,14,20,25-26H,1-2,11-13,15H2/q+1

InChIKey

TVNNNRFMXOLHBK-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3,5-dihydro-2H-pyridin-1-ium-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 376.14795 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	377.155226	191.3
[M+Na]+	399.137168	196.8
[M-H]-	375.140674	194.9
[M+NH4]+	394.181773	202.5
[M+K]+	415.111108	183.8
[M+H-H2O]+	359.145210	184.2
[M+HCOO]-	421.146151	200.7
[M+CH3COO]-	435.161801	204.5
[M+Na-2H]-	397.122616	193.9
[M]+	376.14740142	187.9
[M]-	376.14849858	187.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.