CID 76596

4-hexanoylresorcinol

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCCCCC(=O)C1=C(C=C(C=C1)O)O

InChI

InChI=1S/C12H16O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h6-8,13,15H,2-5H2,1H3

InChIKey

SKUFHZAEFGZSQK-UHFFFAOYSA-N

Compound name

1-(2,4-dihydroxyphenyl)hexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 266
Patents: 208.10994 Da
Monoisotopic Mass: 3.4
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]+	209.117216	146.4
[M+Na]+	231.099158	153.4
[M-H]-	207.102664	147.4
[M+NH4]+	226.143763	164.2
[M+K]+	247.073098	150.5
[M+H-H2O]+	191.107200	140.8
[M+HCOO]-	253.108141	166.8
[M+CH3COO]-	267.123791	183.6
[M+Na-2H]-	229.084606	149.3
[M]+	208.10939142	147.4
[M]-	208.11048858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe