CID 231325

3194-17-0

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CCCCC(=O)C1=CC=CO1

InChI

InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

InChIKey

HTOZHTBIOGGHDJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 148
Patents: 152.08372 Da
Monoisotopic Mass: 1.9
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]+	153.090996	132.1
[M+Na]+	175.072938	139.5
[M-H]-	151.076444	136.3
[M+NH4]+	170.117543	153.7
[M+K]+	191.046878	139.6
[M+H-H2O]+	135.080980	127.0
[M+HCOO]-	197.081921	156.1
[M+CH3COO]-	211.097571	175.4
[M+Na-2H]-	173.058386	137.8
[M]+	152.08317142	134.9
[M]-	152.08426858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe