CID 6430845

3',4'-methylenedioxy-alpha-pyrrolidinopropiophenone

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

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

InChI

InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3

InChIKey

NIYQOTCYXGXMPI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 44
Patents: 247.12085 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]+	248.128126	156.5
[M+Na]+	270.110068	161.9
[M-H]-	246.113574	163.5
[M+NH4]+	265.154673	173.7
[M+K]+	286.084008	162.1
[M+H-H2O]+	230.118110	150.4
[M+HCOO]-	292.119051	173.5
[M+CH3COO]-	306.134701	168.4
[M+Na-2H]-	268.095516	157.5
[M]+	247.12030142	156.2
[M]-	247.12139858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe