CID 68768

Peralopride

Structural Information

Molecular Formula

C₂₀H₂₂ClN₃O₄

SMILES

COC1=CC(=C(C=C1C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)Cl)N

InChI

InChI=1S/C20H22ClN3O4/c1-26-18-10-16(22)15(21)9-14(18)20(25)24-6-4-23(5-7-24)11-13-2-3-17-19(8-13)28-12-27-17/h2-3,8-10H,4-7,11-12,22H2,1H3

InChIKey

XBYVCKARLGAKEX-UHFFFAOYSA-N

Compound name

(4-amino-5-chloro-2-methoxyphenyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 81
Patents: 403.12988 Da
Monoisotopic Mass: 2.4
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]+	404.137156	197.5
[M+Na]+	426.119098	204.1
[M-H]-	402.122604	205.8
[M+NH4]+	421.163703	205.7
[M+K]+	442.093038	200.8
[M+H-H2O]+	386.127140	187.8
[M+HCOO]-	448.128081	206.9
[M+CH3COO]-	462.143731	206.0
[M+Na-2H]-	424.104546	196.1
[M]+	403.12933142	199.0
[M]-	403.13042858	199.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe