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

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 170.6
[M+Na]+ 716.71877 176.3
[M-H]- 692.72227 176.6
[M+NH4]+ 711.76337 178.9
[M+K]+ 732.69271 166.0
[M+H-H2O]+ 676.72681 189.3
[M+HCOO]- 738.72775 172.9
[M+CH3COO]- 752.74340 177.1
[M+Na-2H]- 714.70422 171.3
[M]+ 693.72900 211.5
[M]- 693.73010 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.