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]+ 319.09648 171.2
[M+Na]+ 341.07842 182.6
[M-H]- 317.08192 179.2
[M+NH4]+ 336.12302 185.2
[M+K]+ 357.05236 177.6
[M+H-H2O]+ 301.08646 162.8
[M+HCOO]- 363.08740 191.1
[M+CH3COO]- 377.10305 183.4
[M+Na-2H]- 339.06387 179.3
[M]+ 318.08865 175.1
[M]- 318.08975 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.