CID 199877

Chlorsulphalein

Structural Information

Molecular Formula
C20H10Cl4O10S2
SMILES
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H10Cl4O10S2/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
SDJGOVGFLJAPGX-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[4,5,6,7-tetrachloro-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.8469 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.85418 209.9
[M+Na]+ 636.83612 219.6
[M-H]- 612.83962 216.2
[M+NH4]+ 631.88072 216.3
[M+K]+ 652.81006 217.7
[M+H-H2O]+ 596.84416 210.9
[M+HCOO]- 658.84510 197.9
[M+CH3COO]- 672.86075 240.6
[M+Na-2H]- 634.82157 213.7
[M]+ 613.84635 221.0
[M]- 613.84745 221.0
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.