CID 493303

1,2,3-trimethoxyxanthone

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

COC1=C(C(=C2C(=C1)OC3=CC=CC=C3C2=O)OC)OC

InChI

InChI=1S/C16H14O5/c1-18-12-8-11-13(16(20-3)15(12)19-2)14(17)9-6-4-5-7-10(9)21-11/h4-8H,1-3H3

InChIKey

CQDQINXEWIRADS-UHFFFAOYSA-N

Compound name

1,2,3-trimethoxyxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 286.08414 Da
Monoisotopic Mass: 2.9
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]+	287.091416	159.5
[M+Na]+	309.073358	172.1
[M-H]-	285.076864	167.3
[M+NH4]+	304.117963	176.9
[M+K]+	325.047298	170.7
[M+H-H2O]+	269.081400	152.0
[M+HCOO]-	331.082341	182.8
[M+CH3COO]-	345.097991	203.1
[M+Na-2H]-	307.058806	168.6
[M]+	286.08359142	169.8
[M]-	286.08468858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe