CID 3058941

Brn 5606230

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

C1OC2=C(O1)C=C(C(=C2)C3(C(=O)C4=CC=CC=C4C3=O)O)O

InChI

InChI=1S/C16H10O6/c17-11-6-13-12(21-7-22-13)5-10(11)16(20)14(18)8-3-1-2-4-9(8)15(16)19/h1-6,17,20H,7H2

InChIKey

RIXKBXWJVAZPAS-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(6-hydroxy-1,3-benzodioxol-5-yl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.04773 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]+	299.055006	160.4
[M+Na]+	321.036948	171.6
[M-H]-	297.040454	169.4
[M+NH4]+	316.081553	179.6
[M+K]+	337.010888	169.5
[M+H-H2O]+	281.044990	156.7
[M+HCOO]-	343.045931	178.9
[M+CH3COO]-	357.061581	173.9
[M+Na-2H]-	319.022396	165.2
[M]+	298.04718142	164.1
[M]-	298.04827858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.