CID 228593

2-octanoylfuran

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCCCCCCC(=O)C1=CC=CO1

InChI

InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3

InChIKey

OQMUCISCOICEGC-UHFFFAOYSA-N

Compound name

1-(furan-2-yl)octan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 194.13068 Da
Monoisotopic Mass: 4.0
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]+	195.13796	146.5
[M+Na]+	217.11990	152.6
[M-H]-	193.12340	150.1
[M+NH4]+	212.16450	166.4
[M+K]+	233.09384	151.9
[M+H-H2O]+	177.12794	140.7
[M+HCOO]-	239.12888	169.5
[M+CH3COO]-	253.14453	184.4
[M+Na-2H]-	215.10535	150.5
[M]+	194.13013	150.3
[M]-	194.13123	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe