CID 122502

1-phenylhexan-3-one

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCCC(=O)CCC1=CC=CC=C1

InChI

InChI=1S/C12H16O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChIKey

CWWWHACKSNBBMU-UHFFFAOYSA-N

Compound name

1-phenylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 194
Patents: 176.12012 Da
Monoisotopic Mass: 2.7
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	140.5
[M+Na]+	199.10934	153.2
[M+NH4]+	194.15394	149.4
[M+K]+	215.08328	145.6
[M-H]-	175.11284	143.0
[M+Na-2H]-	197.09479	147.7
[M]+	176.11957	143.0
[M]-	176.12067	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe