CID 85710946

N-tert-butyl-methylone

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

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

InChI

InChI=1S/C14H19NO3/c1-9(15-14(2,3)4)13(16)10-5-6-11-12(7-10)18-8-17-11/h5-7,9,15H,8H2,1-4H3

InChIKey

BFOZYEAQPUMNIY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 249.13649 Da
Monoisotopic Mass: 2.4
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]+	250.143766	158.8
[M+Na]+	272.125708	164.7
[M-H]-	248.129214	164.4
[M+NH4]+	267.170313	176.0
[M+K]+	288.099648	165.4
[M+H-H2O]+	232.133750	153.6
[M+HCOO]-	294.134691	177.3
[M+CH3COO]-	308.150341	197.1
[M+Na-2H]-	270.111156	164.0
[M]+	249.13594142	161.3
[M]-	249.13703858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.