CID 130538

125769-47-3

Structural Information

Molecular Formula

C₁₇H₁₂O₅

SMILES

CC(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)CO

InChI

InChI=1S/C17H12O5/c1-9(19)10-2-4-15-12(6-10)17(21)13-7-11(14(20)8-18)3-5-16(13)22-15/h2-7,18H,8H2,1H3

InChIKey

QLBNFGXELMSQPL-UHFFFAOYSA-N

Compound name

2-acetyl-7-(2-hydroxyacetyl)xanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 296.06848 Da
Monoisotopic Mass: 1.7
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]+	297.075756	161.8
[M+Na]+	319.057698	172.5
[M-H]-	295.061204	167.8
[M+NH4]+	314.102303	177.4
[M+K]+	335.031638	169.9
[M+H-H2O]+	279.065740	154.8
[M+HCOO]-	341.066681	181.7
[M+CH3COO]-	355.082331	203.0
[M+Na-2H]-	317.043146	168.4
[M]+	296.06793142	167.7
[M]-	296.06902858	167.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.