CID 5482174

Chembl288097

Structural Information

Molecular Formula
C20H14O4
SMILES
C1=CC=C(C=C1)CC2=CC3=C(C=C2)OC4=C(C3=O)C(=C(C=C4)O)O
InChI
InChI=1S/C20H14O4/c21-15-7-9-17-18(20(15)23)19(22)14-11-13(6-8-16(14)24-17)10-12-4-2-1-3-5-12/h1-9,11,21,23H,10H2
InChIKey
IZPBVSQWSQZLOP-UHFFFAOYSA-N
Compound name
7-benzyl-1,2-dihydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

318.0892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.096476 171.2
[M+Na]+ 341.078418 182.6
[M-H]- 317.081924 179.2
[M+NH4]+ 336.123023 185.2
[M+K]+ 357.052358 177.6
[M+H-H2O]+ 301.086460 162.8
[M+HCOO]- 363.087401 191.1
[M+CH3COO]- 377.103051 183.4
[M+Na-2H]- 339.063866 179.3
[M]+ 318.08865142 175.1
[M]- 318.08974858 175.1
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

No patent data available for this compound.