CID 54703393

221129-55-1

Structural Information

Molecular Formula

C₁₆H₂₀O₃

SMILES

CCCC1(CC(=CC(=O)O1)O)CCC2=CC=CC=C2

InChI

InChI=1S/C16H20O3/c1-2-9-16(12-14(17)11-15(18)19-16)10-8-13-6-4-3-5-7-13/h3-7,11,17H,2,8-10,12H2,1H3

InChIKey

BQCOYEHIANYPOM-UHFFFAOYSA-N

Compound name

4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 260.14124 Da
Monoisotopic Mass: 3.5
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]+	261.148516	160.3
[M+Na]+	283.130458	166.8
[M-H]-	259.133964	166.1
[M+NH4]+	278.175063	177.1
[M+K]+	299.104398	164.4
[M+H-H2O]+	243.138500	153.5
[M+HCOO]-	305.139441	179.7
[M+CH3COO]-	319.155091	193.3
[M+Na-2H]-	281.115906	165.6
[M]+	260.14069142	160.8
[M]-	260.14178858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe