CID 91693753

3-ethylmethcathinone

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCC1=CC(=CC=C1)C(=O)C(C)NC

InChI

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

InChIKey

XKZMMQQSZJUMDL-UHFFFAOYSA-N

Compound name

1-(3-ethylphenyl)-2-(methylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 191.13101 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]+	192.138286	144.2
[M+Na]+	214.120228	150.2
[M-H]-	190.123734	147.7
[M+NH4]+	209.164833	163.6
[M+K]+	230.094168	148.4
[M+H-H2O]+	174.128270	138.0
[M+HCOO]-	236.129211	167.2
[M+CH3COO]-	250.144861	189.2
[M+Na-2H]-	212.105676	147.9
[M]+	191.13046142	144.3
[M]-	191.13155858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe