CID 9948102

Pitolisant

Structural Information

Molecular Formula

C₁₇H₂₆ClNO

SMILES

C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2

InChIKey

NNACHAUCXXVJSP-UHFFFAOYSA-N

Compound name

1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 134
References: 958
Patents: 295.1703 Da
Monoisotopic Mass: 4.3
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]+	296.17758	172.0
[M+Na]+	318.15952	175.8
[M-H]-	294.16302	175.1
[M+NH4]+	313.20412	186.4
[M+K]+	334.13346	170.3
[M+H-H2O]+	278.16756	163.4
[M+HCOO]-	340.16850	185.2
[M+CH3COO]-	354.18415	201.5
[M+Na-2H]-	316.14497	174.1
[M]+	295.16975	172.1
[M]-	295.17085	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe