CID 118722

Schembl2118649

Structural Information

Molecular Formula
C19H10Br4O5S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=C(C=C(C=C3Br)O)Br)C4=C(C=C(C=C4Br)O)Br
InChI
InChI=1S/C19H10Br4O5S/c20-12-5-9(24)6-13(21)17(12)19(18-14(22)7-10(25)8-15(18)23)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
QGMDNJYUJIMHCW-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-[3-(2,6-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

665.69824 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.705516 167.6
[M+Na]+ 688.687458 173.3
[M-H]- 664.690964 173.7
[M+NH4]+ 683.732063 176.3
[M+K]+ 704.661398 163.1
[M+H-H2O]+ 648.695500 186.8
[M+HCOO]- 710.696441 170.4
[M+CH3COO]- 724.712091 174.3
[M+Na-2H]- 686.672906 169.1
[M]+ 665.69769142 208.3
[M]- 665.69878858 208.3
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.