CID 4117654

Sulfobromophthalein sodium

Structural Information

Molecular Formula
C20H10Br4O10S2
SMILES
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)S(=O)(=O)O)C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H10Br4O10S2/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
QXYLHATWIZSSFN-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-[(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3211
References

1
Patents

789.6449 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.65218 164.6
[M+Na]+ 812.63412 159.6
[M+NH4]+ 807.67872 164.9
[M+K]+ 828.60806 165.9
[M-H]- 788.63762 166.1
[M+Na-2H]- 810.61957 165.7
[M]+ 789.64435 164.8
[M]- 789.64545 164.8
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.