CID 45789647

Methylone

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CC(C(=O)C1=CC2=C(C=C1)OCO2)NC

InChI

InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3

InChIKey

VKEQBMCRQDSRET-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 135
References: 9956
Patents: 207.08954 Da
Monoisotopic Mass: 0.6
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]+	208.096816	145.3
[M+Na]+	230.078758	152.0
[M-H]-	206.082264	151.0
[M+NH4]+	225.123363	164.0
[M+K]+	246.052698	152.8
[M+H-H2O]+	190.086800	139.8
[M+HCOO]-	252.087741	166.3
[M+CH3COO]-	266.103391	188.3
[M+Na-2H]-	228.064206	151.1
[M]+	207.08899142	147.2
[M]-	207.09008858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe