CID 458187

4'-chlorohexanophenone

Structural Information

Molecular Formula

C₁₂H₁₅ClO

SMILES

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

InChI

InChI=1S/C12H15ClO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,2-5H2,1H3

InChIKey

FUFUKDZTHYAFKV-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)hexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 210.08115 Da
Monoisotopic Mass: 4.1
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]+	211.08843	145.3
[M+Na]+	233.07037	153.3
[M-H]-	209.07387	148.7
[M+NH4]+	228.11497	165.3
[M+K]+	249.04431	149.0
[M+H-H2O]+	193.07841	140.3
[M+HCOO]-	255.07935	163.8
[M+CH3COO]-	269.09500	187.4
[M+Na-2H]-	231.05582	149.6
[M]+	210.08060	148.9
[M]-	210.08170	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe