CID 220818

518-40-1

Structural Information

Molecular Formula
C20H10I2O5
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4I)O)I)C(=O)O
InChI
InChI=1S/C20H10I2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26)
InChIKey
ZSRQKMRGZAXRSM-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-4,5-diiodo-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

583.86176 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.86904 198.3
[M+Na]+ 606.85098 193.4
[M-H]- 582.85448 192.1
[M+NH4]+ 601.89558 200.1
[M+K]+ 622.82492 201.4
[M+H-H2O]+ 566.85902 183.7
[M+HCOO]- 628.85996 204.2
[M+CH3COO]- 642.87561 199.3
[M+Na-2H]- 604.83643 184.6
[M]+ 583.86121 195.3
[M]- 583.86231 195.3
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