CID 53395281

2-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2,3-dihydrofuran-3-one

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

CC1=CC(=O)C(=CC2=CC(=C(C=C2)O)O)O1

InChI

InChI=1S/C12H10O4/c1-7-4-11(15)12(16-7)6-8-2-3-9(13)10(14)5-8/h2-6,13-14H,1H3

InChIKey

NLZQGBCUKNUDED-UHFFFAOYSA-N

Compound name

2-[(3,4-dihydroxyphenyl)methylidene]-5-methylfuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.0579 Da
Monoisotopic Mass: 1.8
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]+	219.065176	144.0
[M+Na]+	241.047118	153.8
[M-H]-	217.050624	150.0
[M+NH4]+	236.091723	162.2
[M+K]+	257.021058	151.0
[M+H-H2O]+	201.055160	138.9
[M+HCOO]-	263.056101	165.8
[M+CH3COO]-	277.071751	181.9
[M+Na-2H]-	239.032566	147.2
[M]+	218.05735142	144.6
[M]-	218.05844858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe