CID 52988261

3,4-dimethylmethcathinone

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

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

InChI

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

InChIKey

IBZRXTVDTGVBIS-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 41
Patents: 191.13101 Da
Monoisotopic Mass: 2.3
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]+	192.138286	143.4
[M+Na]+	214.120228	150.3
[M-H]-	190.123734	147.3
[M+NH4]+	209.164833	163.1
[M+K]+	230.094168	148.6
[M+H-H2O]+	174.128270	137.5
[M+HCOO]-	236.129211	166.4
[M+CH3COO]-	250.144861	190.4
[M+Na-2H]-	212.105676	146.4
[M]+	191.13046142	143.9
[M]-	191.13155858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe