CID 77912

3,5-dibromo-4-hydroxybenzenesulfonic acid

Structural Information

Molecular Formula
C6H4Br2O4S
SMILES
C1=C(C=C(C(=C1Br)O)Br)S(=O)(=O)O
InChI
InChI=1S/C6H4Br2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)
InChIKey
DMIMZHGXWWCGBD-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

424
Patents

329.8197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.82698 130.1
[M+Na]+ 352.80892 142.6
[M-H]- 328.81242 135.6
[M+NH4]+ 347.85352 147.9
[M+K]+ 368.78286 125.9
[M+H-H2O]+ 312.81696 138.6
[M+HCOO]- 374.81790 140.7
[M+CH3COO]- 388.83355 200.1
[M+Na-2H]- 350.79437 136.9
[M]+ 329.81915 165.5
[M]- 329.82025 165.5
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