CID 5749322

3,6-dihydroxy-9h-xanthen-9-one

Structural Information

Molecular Formula
C13H8O4
SMILES
C1=CC2=C(C=C1O)OC3=C(C2=O)C=CC(=C3)O
InChI
InChI=1S/C13H8O4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14-15H
InChIKey
POARTHFLPKAZBQ-UHFFFAOYSA-N
Compound name
3,6-dihydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

258
Patents

228.04225 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.049526 142.5
[M+Na]+ 251.031468 155.0
[M-H]- 227.034974 147.8
[M+NH4]+ 246.076073 160.8
[M+K]+ 267.005408 151.7
[M+H-H2O]+ 211.039510 136.5
[M+HCOO]- 273.040451 163.9
[M+CH3COO]- 287.056101 156.9
[M+Na-2H]- 249.016916 153.2
[M]+ 228.04170142 146.5
[M]- 228.04279858 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe