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

3
Annotation Hits: 22
References: 41
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]+	192.138286	144.9
[M+Na]+	214.120228	149.9
[M-H]-	190.123734	148.0
[M+NH4]+	209.164833	163.9
[M+K]+	230.094168	148.0
[M+H-H2O]+	174.128270	138.4
[M+HCOO]-	236.129211	167.9
[M+CH3COO]-	250.144861	188.1
[M+Na-2H]-	212.105676	149.2
[M]+	191.13046142	144.6
[M]-	191.13155858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe