CID 2810327

Zinc01029783

Structural Information

Molecular Formula

C₂₀H₁₈ClNO₂S

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)C3=CC4=CC=CC=C4S3

InChI

InChI=1S/C20H18ClNO2S/c21-16-7-5-15(6-8-16)20(24)9-11-22(12-10-20)19(23)18-13-14-3-1-2-4-17(14)25-18/h1-8,13,24H,9-12H2

InChIKey

VPAMHQANZDTESU-UHFFFAOYSA-N

Compound name

1-benzothiophen-2-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 371.07468 Da
Monoisotopic Mass: 4.5
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]+	372.081956	184.9
[M+Na]+	394.063898	194.0
[M-H]-	370.067404	193.1
[M+NH4]+	389.108503	201.2
[M+K]+	410.037838	186.6
[M+H-H2O]+	354.071940	177.8
[M+HCOO]-	416.072881	193.9
[M+CH3COO]-	430.088531	195.1
[M+Na-2H]-	392.049346	185.3
[M]+	371.07413142	186.8
[M]-	371.07522858	186.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.