CID 26530

2-hexanone, 6-phenyl-

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC(=O)CCCCC1=CC=CC=C1

InChI

InChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3

InChIKey

RVHCOKLJDUVNOR-UHFFFAOYSA-N

Compound name

6-phenylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 230
Patents: 176.12012 Da
Monoisotopic Mass: 2.9
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]+	177.127396	140.0
[M+Na]+	199.109338	146.2
[M-H]-	175.112844	143.2
[M+NH4]+	194.153943	160.2
[M+K]+	215.083278	144.0
[M+H-H2O]+	159.117380	134.0
[M+HCOO]-	221.118321	163.1
[M+CH3COO]-	235.133971	182.5
[M+Na-2H]-	197.094786	145.5
[M]+	176.11957142	141.2
[M]-	176.12066858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe