CID 137700180

N-methylethylone

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CCN(C)C(C)C(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C13H17NO3/c1-4-14(3)9(2)13(15)10-5-6-11-12(7-10)17-8-16-11/h5-7,9H,4,8H2,1-3H3

InChIKey

AKDKKEIHDXROHU-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-[ethyl(methyl)amino]propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 235.12085 Da
Monoisotopic Mass: 2.3
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]+	236.128126	155.3
[M+Na]+	258.110068	161.2
[M-H]-	234.113574	162.1
[M+NH4]+	253.154673	173.4
[M+K]+	274.084008	162.9
[M+H-H2O]+	218.118110	149.3
[M+HCOO]-	280.119051	176.1
[M+CH3COO]-	294.134701	197.8
[M+Na-2H]-	256.095516	159.1
[M]+	235.12030142	159.1
[M]-	235.12139858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe