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: 356
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]+	167.106656	137.5
[M+Na]+	189.088598	144.2
[M-H]-	165.092104	141.6
[M+NH4]+	184.133203	158.4
[M+K]+	205.062538	144.5
[M+H-H2O]+	149.096640	132.2
[M+HCOO]-	211.097581	160.1
[M+CH3COO]-	225.113231	179.2
[M+Na-2H]-	187.074046	141.3
[M]+	166.09883142	139.9
[M]-	166.09992858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe