CID 68381

Perilla ketone

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC(C)CCC(=O)C1=COC=C1

InChI

InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3

InChIKey

LVHLZMUFIYAEQB-UHFFFAOYSA-N

Compound name

1-(furan-3-yl)-4-methylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 263
Patents: 166.09938 Da
Monoisotopic Mass: 2.8
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]+	167.10666	136.9
[M+Na]+	189.08860	147.5
[M+NH4]+	184.13320	144.9
[M+K]+	205.06254	144.3
[M-H]-	165.09210	139.0
[M+Na-2H]-	187.07405	141.3
[M]+	166.09883	138.8
[M]-	166.09993	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe