CID 124201807

4-methylpentedrone

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

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

InChI

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

InChIKey

AKVKBEDACKJNPO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 4
Patents: 205.14667 Da
Monoisotopic Mass: 2.9
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	148.9
[M+Na]+	228.135888	154.4
[M-H]-	204.139394	152.2
[M+NH4]+	223.180493	167.7
[M+K]+	244.109828	152.4
[M+H-H2O]+	188.143930	142.5
[M+HCOO]-	250.144871	171.6
[M+CH3COO]-	264.160521	192.2
[M+Na-2H]-	226.121336	152.0
[M]+	205.14612142	149.3
[M]-	205.14721858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe