CID 45266826

Mephedrone

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

CC1=CC=C(C=C1)C(=O)C(C)NC

InChI

InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3

InChIKey

YELGFTGWJGBAQU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 406
References: 1416
Patents: 177.11537 Da
Monoisotopic Mass: 2.0
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]+	178.12265	139.5
[M+Na]+	200.10459	145.9
[M-H]-	176.10809	143.2
[M+NH4]+	195.14919	159.4
[M+K]+	216.07853	144.4
[M+H-H2O]+	160.11263	133.5
[M+HCOO]-	222.11357	162.9
[M+CH3COO]-	236.12922	186.2
[M+Na-2H]-	198.09004	143.7
[M]+	177.11482	139.2
[M]-	177.11592	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe