CID 57501499

Pentedrone

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCCC(C(=O)C1=CC=CC=C1)NC

InChI

InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3

InChIKey

WLIWIUNEJRETFX-UHFFFAOYSA-N

Compound name

2-(methylamino)-1-phenylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 22
References: 34
Patents: 191.13101 Da
Monoisotopic Mass: 2.5
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]+	192.13829	145.0
[M+Na]+	214.12023	156.0
[M+NH4]+	209.16483	153.2
[M+K]+	230.09417	149.6
[M-H]-	190.12373	147.5
[M+Na-2H]-	212.10568	151.4
[M]+	191.13046	147.1
[M]-	191.13156	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe