CID 119058032

2,3-methylenedioxypyrovalerone

Structural Information

Molecular Formula

C₁₆H₂₁NO₃

SMILES

CCCC(C(=O)C1=C2C(=CC=C1)OCO2)N3CCCC3

InChI

InChI=1S/C16H21NO3/c1-2-6-13(17-9-3-4-10-17)15(18)12-7-5-8-14-16(12)20-11-19-14/h5,7-8,13H,2-4,6,9-11H2,1H3

InChIKey

LBRDQHPPVAYKTK-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-4-yl)-2-pyrrolidin-1-ylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.15213 Da
Monoisotopic Mass: 3.3
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]+	276.159406	166.1
[M+Na]+	298.141348	170.5
[M-H]-	274.144854	172.6
[M+NH4]+	293.185953	182.1
[M+K]+	314.115288	170.2
[M+H-H2O]+	258.149390	159.6
[M+HCOO]-	320.150331	182.3
[M+CH3COO]-	334.165981	197.8
[M+Na-2H]-	296.126796	165.9
[M]+	275.15158142	166.3
[M]-	275.15267858	166.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.