CID 5345

Sulfobromophthalein

Structural Information

Molecular Formula
C20H10Br4O10S2
SMILES
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H10Br4O10S2/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
OHTXTCNTQJFRIG-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3297
References

1593
Patents

789.6449 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.65218 173.7
[M+Na]+ 812.63412 168.5
[M+NH4]+ 807.67872 174.1
[M+K]+ 828.60806 174.4
[M-H]- 788.63762 175.3
[M+Na-2H]- 810.61957 174.2
[M]+ 789.64435 173.9
[M]- 789.64545 173.9
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