CID 200044

Iodosulphalein

Structural Information

Molecular Formula
C20H10I4O10S2
SMILES
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3I)I)I)I)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H10I4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)
InChIKey
YYVOYDMNMPKSAV-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-4,5,6,7-tetraiodo-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

981.5894 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.59668 251.0
[M+Na]+ 1004.5786 236.9
[M-H]- 980.58212 243.7
[M+NH4]+ 999.62322 244.8
[M+K]+ 1020.5526 249.8
[M+H-H2O]+ 964.58666 239.3
[M+HCOO]- 1026.5876 242.7
[M+CH3COO]- 1040.6033 254.1
[M+Na-2H]- 1002.5641 231.3
[M]+ 981.58885 246.1
[M]- 981.58995 246.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.