CID 54697199

Xanthofusin

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

CC1=C(/C(=C\C(=O)C)/OC1=O)O

InChI

InChI=1S/C8H8O4/c1-4(9)3-6-7(10)5(2)8(11)12-6/h3,10H,1-2H3/b6-3+

InChIKey

UHBRGPQMMUQLOR-ZZXKWVIFSA-N

Compound name

(5E)-4-hydroxy-3-methyl-5-(2-oxopropylidene)furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 168.04225 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]+	169.049526	130.4
[M+Na]+	191.031468	140.1
[M-H]-	167.034974	134.2
[M+NH4]+	186.076073	151.3
[M+K]+	207.005408	139.5
[M+H-H2O]+	151.039510	126.5
[M+HCOO]-	213.040451	152.7
[M+CH3COO]-	227.056101	175.4
[M+Na-2H]-	189.016916	133.6
[M]+	168.04170142	132.1
[M]-	168.04279858	132.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.