CID 3015588

2-pentanone, 4-methyl-4-(5-methyl-2-furanyl)-

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CC1=CC=C(O1)C(C)(C)CC(=O)C

InChI

InChI=1S/C11H16O2/c1-8(12)7-11(3,4)10-6-5-9(2)13-10/h5-6H,7H2,1-4H3

InChIKey

QCAUMBKKZVOPPF-UHFFFAOYSA-N

Compound name

4-methyl-4-(5-methylfuran-2-yl)pentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.11504 Da
Monoisotopic Mass: 2.2
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]+	181.12232	139.6
[M+Na]+	203.10426	147.6
[M-H]-	179.10776	144.2
[M+NH4]+	198.14886	160.6
[M+K]+	219.07820	147.6
[M+H-H2O]+	163.11230	135.2
[M+HCOO]-	225.11324	161.4
[M+CH3COO]-	239.12889	182.9
[M+Na-2H]-	201.08971	144.5
[M]+	180.11449	143.1
[M]-	180.11559	143.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.