CID 57359308

N-ethylpentylone

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC

InChI

InChI=1S/C14H19NO3/c1-3-5-11(15-4-2)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11,15H,3-5,9H2,1-2H3

InChIKey

VERDHJIMZYXGIW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 11
References: 0
Patents: 249.13649 Da
Monoisotopic Mass: 2.7
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]+	250.14377	159.9
[M+Na]+	272.12571	165.2
[M-H]-	248.12921	165.0
[M+NH4]+	267.17031	176.7
[M+K]+	288.09965	165.3
[M+H-H2O]+	232.13375	153.7
[M+HCOO]-	294.13469	179.8
[M+CH3COO]-	308.15034	197.3
[M+Na-2H]-	270.11116	163.9
[M]+	249.13594	162.8
[M]-	249.13704	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe