CID 9794472

Dimethylone

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

InChI=1S/C12H15NO3/c1-8(13(2)3)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8H,7H2,1-3H3

InChIKey

OSNIIMCBVLBNGS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3991
Patents: 221.1052 Da
Monoisotopic Mass: 1.1
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]+	222.11248	150.3
[M+Na]+	244.09442	156.7
[M-H]-	220.09792	157.4
[M+NH4]+	239.13902	169.0
[M+K]+	260.06836	158.7
[M+H-H2O]+	204.10246	144.5
[M+HCOO]-	266.10340	171.5
[M+CH3COO]-	280.11905	194.8
[M+Na-2H]-	242.07987	154.8
[M]+	221.10465	153.8
[M]-	221.10575	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe