CID 145722628

N-butylpentylone

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CCCCNC(CCC)C(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C16H23NO3/c1-3-5-9-17-13(6-4-2)16(18)12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13,17H,3-6,9,11H2,1-2H3

InChIKey

SEIQPCGGBMTHCB-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-(butylamino)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 3.6
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]+	278.175076	169.5
[M+Na]+	300.157018	173.9
[M-H]-	276.160524	174.2
[M+NH4]+	295.201623	185.2
[M+K]+	316.130958	173.5
[M+H-H2O]+	260.165060	162.9
[M+HCOO]-	322.166001	188.7
[M+CH3COO]-	336.181651	203.3
[M+Na-2H]-	298.142466	172.4
[M]+	277.16725142	173.1
[M]-	277.16834858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.