CID 82100385

4-chlorobutylcathinone

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

CCCCNC(C)C(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C13H18ClNO/c1-3-4-9-15-10(2)13(16)11-5-7-12(14)8-6-11/h5-8,10,15H,3-4,9H2,1-2H3

InChIKey

FMDPVFRFGCOFKM-UHFFFAOYSA-N

Compound name

2-(butylamino)-1-(4-chlorophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 239.1077 Da
Monoisotopic Mass: 3.5
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]+	240.114976	155.2
[M+Na]+	262.096918	161.6
[M-H]-	238.100424	158.3
[M+NH4]+	257.141523	173.5
[M+K]+	278.070858	157.4
[M+H-H2O]+	222.104960	149.7
[M+HCOO]-	284.105901	173.4
[M+CH3COO]-	298.121551	196.0
[M+Na-2H]-	260.082366	157.9
[M]+	239.10715142	157.8
[M]-	239.10824858	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe