CID 145916021

N-butylhexedrone

Structural Information

Molecular Formula

C₁₆H₂₅NO

SMILES

CCCCC(C(=O)C1=CC=CC=C1)NCCCC

InChI

InChI=1S/C16H25NO/c1-3-5-12-15(17-13-6-4-2)16(18)14-10-8-7-9-11-14/h7-11,15,17H,3-6,12-13H2,1-2H3

InChIKey

UCYMCSGVJDYDIO-UHFFFAOYSA-N

Compound name

2-(butylamino)-1-phenylhexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.19362 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]+	248.200896	163.5
[M+Na]+	270.182838	166.7
[M-H]-	246.186344	165.7
[M+NH4]+	265.227443	180.2
[M+K]+	286.156778	163.8
[M+H-H2O]+	230.190880	156.1
[M+HCOO]-	292.191821	185.1
[M+CH3COO]-	306.207471	200.1
[M+Na-2H]-	268.168286	165.6
[M]+	247.19307142	164.6
[M]-	247.19416858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.