CID 21118186

Phenol,4,4'-(2,2-dioxido-3h-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, monosodium salt

Structural Information

Molecular Formula
C21H14Br4O5S
SMILES
CC1=C(C(=C(C=C1C2(C3=CC=CC=C3OS2(=O)=O)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)30-31(21,28)29/h3-8,26-27H,1-2H3
InChIKey
YAIOAMXURUBANP-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,2-dioxo-1,2lambda6-benzoxathiol-3-yl]-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.72955 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.73683 178.3
[M+Na]+ 716.71877 173.2
[M+NH4]+ 711.76337 179.2
[M+K]+ 732.69271 178.6
[M-H]- 692.72227 180.4
[M+Na-2H]- 714.70422 178.7
[M]+ 693.72900 178.8
[M]- 693.73010 178.8
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.