CID 201196

Piperazine, 1-(3,4,5-trimethoxybenzoyl)-4-piperonyl-, hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₆

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H26N2O6/c1-26-19-11-16(12-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)13-15-4-5-17-18(10-15)30-14-29-17/h4-5,10-12H,6-9,13-14H2,1-3H3

InChIKey

IIPBLFNQEXNBDV-UHFFFAOYSA-N

Compound name

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 414.17908 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]+	415.186356	198.8
[M+Na]+	437.168298	204.2
[M-H]-	413.171804	207.5
[M+NH4]+	432.212903	206.0
[M+K]+	453.142238	203.7
[M+H-H2O]+	397.176340	188.5
[M+HCOO]-	459.177281	212.1
[M+CH3COO]-	473.192931	224.8
[M+Na-2H]-	435.153746	197.7
[M]+	414.17853142	203.0
[M]-	414.17962858	203.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.