CID 61738

2-hexanoylfuran

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CCCCCC(=O)C1=CC=CO1

InChI

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

InChIKey

YUAYWSBSIJVIBS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 222
Patents: 166.09938 Da
Monoisotopic Mass: 2.4
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	143.9
[M-H]-	165.09210	140.9
[M+NH4]+	184.13320	157.9
[M+K]+	205.06254	143.8
[M+H-H2O]+	149.09664	131.6
[M+HCOO]-	211.09758	160.6
[M+CH3COO]-	225.11323	178.4
[M+Na-2H]-	187.07405	142.0
[M]+	166.09883	140.0
[M]-	166.09993	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe