CID 52646

73839-65-3

Structural Information

Molecular Formula

C₁₃H₁₂O₅

SMILES

CC(=O)C1=C(COC1=O)C2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3

InChIKey

ULTWKORORDEMCL-UHFFFAOYSA-N

Compound name

4-acetyl-3-(4-hydroxy-3-methoxyphenyl)-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 248.06847 Da
Monoisotopic Mass: 0.9
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]+	249.07575	152.5
[M+Na]+	271.05769	164.3
[M+NH4]+	266.10229	158.9
[M+K]+	287.03163	162.2
[M-H]-	247.06119	155.3
[M+Na-2H]-	269.04314	156.9
[M]+	248.06792	154.7
[M]-	248.06902	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe