CID 161819

1-ipomeanol

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC(=O)CCC(C1=COC=C1)O

InChI

InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6,9,11H,2-3H2,1H3

InChIKey

IGGLYMZTLQKWGT-UHFFFAOYSA-N

Compound name

5-(furan-3-yl)-5-hydroxypentan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 64
Patents: 168.07864 Da
Monoisotopic Mass: 0.1
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]+	169.08592	136.1
[M+Na]+	191.06786	145.8
[M+NH4]+	186.11246	143.3
[M+K]+	207.04180	143.7
[M-H]-	167.07136	137.1
[M+Na-2H]-	189.05331	139.6
[M]+	168.07809	137.4
[M]-	168.07919	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe