CID 3009196

2,3,4,5-tetrabromo-6-(phenoxathiin-2-ylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C19H9Br4NO5S2
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)NS(=O)(=O)C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O
InChI
InChI=1S/C19H9Br4NO5S2/c20-14-13(19(25)26)18(17(23)16(22)15(14)21)31(27,28)24-8-5-6-10-12(7-8)30-11-4-2-1-3-9(11)29-10/h1-7,24H,(H,25,26)
InChIKey
RERQGPICEKSJQV-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-(phenoxathiin-2-ylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.6656 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.67288 156.7
[M+Na]+ 733.65482 161.1
[M-H]- 709.65832 161.4
[M+NH4]+ 728.69942 163.0
[M+K]+ 749.62876 150.2
[M+H-H2O]+ 693.66286 174.2
[M+HCOO]- 755.66380 156.9
[M+CH3COO]- 769.67945 162.8
[M+Na-2H]- 731.64027 160.2
[M]+ 710.66505 195.6
[M]- 710.66615 195.6
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.