CID 5318373

1-hydroxy-3,6,7-trimethoxy-9h-xanthen-9-one

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

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

InChI

InChI=1S/C16H14O6/c1-19-8-4-10(17)15-14(5-8)22-11-7-13(21-3)12(20-2)6-9(11)16(15)18/h4-7,17H,1-3H3

InChIKey

YBXGACGRJWDKHC-UHFFFAOYSA-N

Compound name

1-hydroxy-3,6,7-trimethoxyxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 302.07904 Da
Monoisotopic Mass: 3.1
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]+	303.086316	162.7
[M+Na]+	325.068258	175.5
[M-H]-	301.071764	169.5
[M+NH4]+	320.112863	178.9
[M+K]+	341.042198	174.1
[M+H-H2O]+	285.076300	155.4
[M+HCOO]-	347.077241	184.6
[M+CH3COO]-	361.092891	204.4
[M+Na-2H]-	323.053706	170.8
[M]+	302.07849142	173.1
[M]-	302.07958858	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe