CID 132989289

4-chloropentedrone

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

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

InChI

InChI=1S/C12H16ClNO/c1-3-4-11(14-2)12(15)9-5-7-10(13)8-6-9/h5-8,11,14H,3-4H2,1-2H3

InChIKey

OPCMVVKRCLOEDQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 150
Patents: 225.09204 Da
Monoisotopic Mass: 3.1
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]+	226.09932	150.5
[M+Na]+	248.08126	157.3
[M-H]-	224.08476	153.8
[M+NH4]+	243.12586	169.4
[M+K]+	264.05520	153.4
[M+H-H2O]+	208.08930	145.2
[M+HCOO]-	270.09024	169.0
[M+CH3COO]-	284.10589	193.0
[M+Na-2H]-	246.06671	153.7
[M]+	225.09149	152.7
[M]-	225.09259	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe