CID 20644460

Ns00048166

Structural Information

Molecular Formula

C₂₀H₂₃NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)C

InChI

InChI=1S/C20H23NO3S/c1-16-8-10-19(11-9-16)25(23,24)21-14-12-20(13-15-21,17(2)22)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3

InChIKey

YNLNHMCVQZLBSO-UHFFFAOYSA-N

Compound name

1-[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 357.13986 Da
Monoisotopic Mass: 3.1
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]+	358.147136	183.7
[M+Na]+	380.129078	189.4
[M-H]-	356.132584	191.2
[M+NH4]+	375.173683	196.7
[M+K]+	396.103018	184.7
[M+H-H2O]+	340.137120	174.9
[M+HCOO]-	402.138061	195.4
[M+CH3COO]-	416.153711	210.2
[M+Na-2H]-	378.114526	185.5
[M]+	357.13931142	182.9
[M]-	357.14040858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe