CID 170231

39635-79-5

Structural Information

Molecular Formula
C12H6Br4O4S
SMILES
C1=C(C=C(C(=C1Br)O)Br)S(=O)(=O)C2=CC(=C(C(=C2)Br)O)Br
InChI
InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
InChIKey
JHJUYGMZIWDHMO-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-(3,5-dibromo-4-hydroxyphenyl)sulfonylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

4366
Patents

561.67206 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.67934 160.6
[M+Na]+ 584.66128 155.8
[M+NH4]+ 579.70588 161.5
[M+K]+ 600.63522 162.1
[M-H]- 560.66478 162.6
[M+Na-2H]- 582.64673 162.0
[M]+ 561.67151 161.0
[M]- 561.67261 161.0
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