CID 12359495

102233-12-5

Structural Information

Molecular Formula

C₂₁H₂₇N₃O₂

SMILES

CC1CN(CC(N1CCCC2=CC3=C(C=C2)OCO3)C)C4=CC=CC=N4

InChI

InChI=1S/C21H27N3O2/c1-16-13-23(21-7-3-4-10-22-21)14-17(2)24(16)11-5-6-18-8-9-19-20(12-18)26-15-25-19/h3-4,7-10,12,16-17H,5-6,11,13-15H2,1-2H3

InChIKey

VIPYNZCGXPANNP-UHFFFAOYSA-N

Compound name

1-[3-(1,3-benzodioxol-5-yl)propyl]-2,6-dimethyl-4-pyridin-2-ylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 353.21033 Da
Monoisotopic Mass: 4.1
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]+	354.217606	189.5
[M+Na]+	376.199548	195.3
[M-H]-	352.203054	196.2
[M+NH4]+	371.244153	198.0
[M+K]+	392.173488	191.7
[M+H-H2O]+	336.207590	178.1
[M+HCOO]-	398.208531	201.8
[M+CH3COO]-	412.224181	198.0
[M+Na-2H]-	374.184996	189.4
[M]+	353.20978142	188.9
[M]-	353.21087858	188.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.