CID 7020

Xanthone

Structural Information

Molecular Formula

C₁₃H₈O₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2

InChI

InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChIKey

JNELGWHKGNBSMD-UHFFFAOYSA-N

Compound name

xanthen-9-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 697
References: 41500
Patents: 196.05243 Da
Monoisotopic Mass: 3.4
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]+	197.059706	135.0
[M+Na]+	219.041648	146.9
[M-H]-	195.045154	142.4
[M+NH4]+	214.086253	155.6
[M+K]+	235.015588	143.9
[M+H-H2O]+	179.049690	128.7
[M+HCOO]-	241.050631	159.2
[M+CH3COO]-	255.066281	150.4
[M+Na-2H]-	217.027096	147.9
[M]+	196.05188142	138.9
[M]-	196.05297858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe