CID 5281640

Isogentisin

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O

InChI

InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3

InChIKey

FVIYCYAHKMJVJK-UHFFFAOYSA-N

Compound name

1,3-dihydroxy-7-methoxyxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 50
Patents: 258.05283 Da
Monoisotopic Mass: 2.8
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]+	259.060106	150.5
[M+Na]+	281.042048	163.2
[M-H]-	257.045554	156.0
[M+NH4]+	276.086653	167.7
[M+K]+	297.015988	160.5
[M+H-H2O]+	241.050090	144.2
[M+HCOO]-	303.051031	171.6
[M+CH3COO]-	317.066681	192.6
[M+Na-2H]-	279.027496	159.9
[M]+	258.05228142	156.7
[M]-	258.05337858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe