CID 3115857

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

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CCCCC(=O)CC1=CC=CO1

InChI

InChI=1S/C10H14O2/c1-2-3-5-9(11)8-10-6-4-7-12-10/h4,6-7H,2-3,5,8H2,1H3

InChIKey

ZFOXBBGPKWFOHA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 166.09938 Da
Monoisotopic Mass: 2.0
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]+	167.106656	136.9
[M+Na]+	189.088598	143.9
[M-H]-	165.092104	140.9
[M+NH4]+	184.133203	157.9
[M+K]+	205.062538	143.8
[M+H-H2O]+	149.096640	131.6
[M+HCOO]-	211.097581	160.6
[M+CH3COO]-	225.113231	178.4
[M+Na-2H]-	187.074046	142.0
[M]+	166.09883142	140.0
[M]-	166.09992858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe