CID 21118186

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

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

1
Patents

693.72955 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.736826 170.6
[M+Na]+ 716.718768 176.3
[M-H]- 692.722274 176.6
[M+NH4]+ 711.763373 178.9
[M+K]+ 732.692708 166.0
[M+H-H2O]+ 676.726810 189.3
[M+HCOO]- 738.727751 172.9
[M+CH3COO]- 752.743401 177.1
[M+Na-2H]- 714.704216 171.3
[M]+ 693.72900142 211.5
[M]- 693.73009858 211.5
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.