CID 118753531

Chembl3544516

Structural Information

Molecular Formula

C₂₁H₂₃ClFNO₂

SMILES

C1CN(C=CC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O

InChI

InChI=1S/C21H23ClFNO2/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/h3-11,14,20,25-26H,1-2,12-13,15H2

InChIKey

MFRRKLRVXZYOMO-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-2,3-dihydropyridin-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 375.14014 Da
Monoisotopic Mass: 4.0
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]+	376.147416	187.9
[M+Na]+	398.129358	194.0
[M-H]-	374.132864	191.5
[M+NH4]+	393.173963	199.6
[M+K]+	414.103298	186.3
[M+H-H2O]+	358.137400	178.2
[M+HCOO]-	420.138341	197.8
[M+CH3COO]-	434.153991	211.4
[M+Na-2H]-	396.114806	188.5
[M]+	375.13959142	185.7
[M]-	375.14068858	185.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.