CID 70337

Hexanophenone

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCCCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3

InChIKey

MAHPVQDVMLWUAG-UHFFFAOYSA-N

Compound name

1-phenylhexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 7305
Patents: 176.12012 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]+	177.12740	140.0
[M+Na]+	199.10934	146.2
[M-H]-	175.11284	143.2
[M+NH4]+	194.15394	160.2
[M+K]+	215.08328	144.0
[M+H-H2O]+	159.11738	134.0
[M+HCOO]-	221.11832	163.1
[M+CH3COO]-	235.13397	182.5
[M+Na-2H]-	197.09479	145.5
[M]+	176.11957	141.2
[M]-	176.12067	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe