CID 56843046

Butylone

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

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

InChIKey

CGKQZIULZRXRRJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 23
References: 2040
Patents: 221.1052 Da
Monoisotopic Mass: 1.9
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	150.2
[M+Na]+	244.09442	156.4
[M-H]-	220.09792	155.7
[M+NH4]+	239.13902	168.2
[M+K]+	260.06836	157.0
[M+H-H2O]+	204.10246	144.4
[M+HCOO]-	266.10340	170.8
[M+CH3COO]-	280.11905	191.3
[M+Na-2H]-	242.07987	155.4
[M]+	221.10465	152.4
[M]-	221.10575	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe