CID 5281635

Gentisein

Structural Information

Molecular Formula
C13H8O5
SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
InChI
InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
InChIKey
JJUNZBRHHGLJQW-UHFFFAOYSA-N
Compound name
1,3,7-trihydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

42
Patents

244.03717 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04445 146.2
[M+Na]+ 267.02639 158.9
[M-H]- 243.02989 150.5
[M+NH4]+ 262.07099 163.2
[M+K]+ 283.00033 155.6
[M+H-H2O]+ 227.03443 140.3
[M+HCOO]- 289.03537 166.1
[M+CH3COO]- 303.05102 160.0
[M+Na-2H]- 265.01184 155.7
[M]+ 244.03662 150.3
[M]- 244.03772 150.3
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