CID 82100164

3,4-dimethylethcathinone

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

CCNC(C)C(=O)C1=CC(=C(C=C1)C)C

InChI

InChI=1S/C13H19NO/c1-5-14-11(4)13(15)12-7-6-9(2)10(3)8-12/h6-8,11,14H,5H2,1-4H3

InChIKey

AOXOTNQJKCPNGK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.14667 Da
Monoisotopic Mass: 2.7
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]+	206.153946	148.1
[M+Na]+	228.135888	154.6
[M-H]-	204.139394	151.8
[M+NH4]+	223.180493	167.3
[M+K]+	244.109828	152.6
[M+H-H2O]+	188.143930	142.0
[M+HCOO]-	250.144871	170.8
[M+CH3COO]-	264.160521	193.4
[M+Na-2H]-	226.121336	150.6
[M]+	205.14612142	149.0
[M]-	205.14721858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe