CID 2404806

81539-57-3

Structural Information

Molecular Formula

C₁₄H₁₉ClO

SMILES

CCCCCCC1=CC=C(C=C1)C(=O)CCl

InChI

InChI=1S/C14H19ClO/c1-2-3-4-5-6-12-7-9-13(10-8-12)14(16)11-15/h7-10H,2-6,11H2,1H3

InChIKey

NRDFSKDVRCHYDS-UHFFFAOYSA-N

Compound name

2-chloro-1-(4-hexylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 238.11244 Da
Monoisotopic Mass: 5.2
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]+	239.11972	154.8
[M+Na]+	261.10166	161.9
[M-H]-	237.10516	157.7
[M+NH4]+	256.14626	173.6
[M+K]+	277.07560	157.0
[M+H-H2O]+	221.10970	149.3
[M+HCOO]-	283.11064	172.6
[M+CH3COO]-	297.12629	193.4
[M+Na-2H]-	259.08711	157.9
[M]+	238.11189	159.0
[M]-	238.11299	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe