CID 10824187

5-hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran

Structural Information

Molecular Formula

C₁₅H₁₆O₃

SMILES

CC(=CCCC(=O)C1=CC2=C(O1)C=CC(=C2)O)C

InChI

InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3

InChIKey

LQWRIKCEOOIFSI-UHFFFAOYSA-N

Compound name

1-(5-hydroxy-1-benzofuran-2-yl)-5-methylhex-4-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.10994 Da
Monoisotopic Mass: 3.9
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]+	245.117216	155.7
[M+Na]+	267.099158	164.4
[M-H]-	243.102664	160.1
[M+NH4]+	262.143763	174.4
[M+K]+	283.073098	161.6
[M+H-H2O]+	227.107200	150.3
[M+HCOO]-	289.108141	176.9
[M+CH3COO]-	303.123791	191.7
[M+Na-2H]-	265.084606	158.9
[M]+	244.10939142	159.8
[M]-	244.11048858	159.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.