CID 564972

77172-72-6

Structural Information

Molecular Formula
C19H10Br4O5S
SMILES
C1=CC(=CC=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
InChIKey
ARVZQGSXIKSAAY-UHFFFAOYSA-N
Compound name
4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

271
Patents

665.69824 Da
Monoisotopic Mass

6.0
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

literature stripe

Patent stripe

patents stripe