CID 3664843

5,7-dihydroxy-2,2-dimethyl-4h-1,3-benzodioxin-4-one

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

CC1(OC2=CC(=CC(=C2C(=O)O1)O)O)C

InChI

InChI=1S/C10H10O5/c1-10(2)14-7-4-5(11)3-6(12)8(7)9(13)15-10/h3-4,11-12H,1-2H3

InChIKey

SCUNOPZGRLWNEJ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 210.05283 Da
Monoisotopic Mass: 2.1
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]+	211.060106	139.6
[M+Na]+	233.042048	150.0
[M-H]-	209.045554	144.0
[M+NH4]+	228.086653	158.2
[M+K]+	249.015988	150.2
[M+H-H2O]+	193.050090	135.1
[M+HCOO]-	255.051031	157.1
[M+CH3COO]-	269.066681	181.9
[M+Na-2H]-	231.027496	148.2
[M]+	210.05228142	142.1
[M]-	210.05337858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe