CID 86136221

5,7-dihydroxy-4,6-dimethylphthalide

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC1=C2COC(=O)C2=C(C(=C1O)C)O

InChI

InChI=1S/C10H10O4/c1-4-6-3-14-10(13)7(6)9(12)5(2)8(4)11/h11-12H,3H2,1-2H3

InChIKey

OXMQYBQLAILBAF-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-4,6-dimethyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 194.0579 Da
Monoisotopic Mass: 1.9
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]+	195.065176	136.5
[M+Na]+	217.047118	147.7
[M-H]-	193.050624	140.5
[M+NH4]+	212.091723	157.3
[M+K]+	233.021058	145.9
[M+H-H2O]+	177.055160	132.8
[M+HCOO]-	239.056101	157.0
[M+CH3COO]-	253.071751	180.5
[M+Na-2H]-	215.032566	140.9
[M]+	194.05735142	139.0
[M]-	194.05844858	139.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.