CID 132520294

3,4-methylenedioxy pv8

Structural Information

Molecular Formula

C₁₈H₂₅NO₃

SMILES

CCCCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3

InChI

InChI=1S/C18H25NO3/c1-2-3-4-7-15(19-10-5-6-11-19)18(20)14-8-9-16-17(12-14)22-13-21-16/h8-9,12,15H,2-7,10-11,13H2,1H3

InChIKey

APQUWEZHVKBPTI-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 303.18344 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]+	304.190716	175.5
[M+Na]+	326.172658	179.0
[M-H]-	302.176164	181.6
[M+NH4]+	321.217263	190.3
[M+K]+	342.146598	178.3
[M+H-H2O]+	286.180700	168.6
[M+HCOO]-	348.181641	191.1
[M+CH3COO]-	362.197291	203.6
[M+Na-2H]-	324.158106	174.2
[M]+	303.18289142	176.4
[M]-	303.18398858	176.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.