CID 129844558

5-dihydrobenzofuranpyrovalerone hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₃NO₂

SMILES

CCCC(C(=O)C1=CC2=C(C=C1)OCC2)N3CCCC3

InChI

InChI=1S/C17H23NO2/c1-2-5-15(18-9-3-4-10-18)17(19)14-6-7-16-13(12-14)8-11-20-16/h6-7,12,15H,2-5,8-11H2,1H3

InChIKey

CIGWUZUBQBQZAO-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrrolidin-1-ylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.17288 Da
Monoisotopic Mass: 3.5
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]+	274.180156	167.9
[M+Na]+	296.162098	171.8
[M-H]-	272.165604	173.6
[M+NH4]+	291.206703	185.3
[M+K]+	312.136038	169.8
[M+H-H2O]+	256.170140	160.8
[M+HCOO]-	318.171081	184.6
[M+CH3COO]-	332.186731	198.4
[M+Na-2H]-	294.147546	166.4
[M]+	273.17233142	166.4
[M]-	273.17342858	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe