CID 465586

Chembl349773

Structural Information

Molecular Formula

C₂₂H₂₃NO₂

SMILES

C1CN(CCC1(C#CC2(CO2)C3=CC=CC=C3)O)CC4=CC=CC=C4

InChI

InChI=1S/C22H23NO2/c24-21(11-12-22(18-25-22)20-9-5-2-6-10-20)13-15-23(16-14-21)17-19-7-3-1-4-8-19/h1-10,24H,13-18H2

InChIKey

TYZLSJPUXGTVQV-UHFFFAOYSA-N

Compound name

1-benzyl-4-[2-(2-phenyloxiran-2-yl)ethynyl]piperidin-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 333.17288 Da
Monoisotopic Mass: 2.6
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]+	334.18016	178.3
[M+Na]+	356.16210	192.2
[M-H]-	332.16560	186.8
[M+NH4]+	351.20670	187.6
[M+K]+	372.13604	182.4
[M+H-H2O]+	316.17014	166.1
[M+HCOO]-	378.17108	190.8
[M+CH3COO]-	392.18673	187.5
[M+Na-2H]-	354.14755	183.5
[M]+	333.17233	173.4
[M]-	333.17343	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe