CID 71750237

4-methylbuphedrone

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCC(C(=O)C1=CC=C(C=C1)C)NC

InChI

InChI=1S/C12H17NO/c1-4-11(13-3)12(14)10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3

InChIKey

ZOGGCQVVLHCLHY-UHFFFAOYSA-N

Compound name

2-(methylamino)-1-(4-methylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.13101 Da
Monoisotopic Mass: 2.5
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]+	192.13829	144.2
[M+Na]+	214.12023	150.2
[M-H]-	190.12373	147.7
[M+NH4]+	209.16483	163.6
[M+K]+	230.09417	148.4
[M+H-H2O]+	174.12827	138.0
[M+HCOO]-	236.12921	167.2
[M+CH3COO]-	250.14486	189.2
[M+Na-2H]-	212.10568	147.9
[M]+	191.13046	144.3
[M]-	191.13156	144.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.