CID 106853

Phenol, 2,6-dibromo-4-(3-(3,5-dibromo-4-butoxyphenyl)-1,1-dioxido-3h-2,1-benzoxathiol-3-yl)-

Structural Information

Molecular Formula
C23H18Br4O5S
SMILES
CCCCOC1=C(C=C(C=C1Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br)Br
InChI
InChI=1S/C23H18Br4O5S/c1-2-3-8-31-22-18(26)11-14(12-19(22)27)23(13-9-16(24)21(28)17(25)10-13)15-6-4-5-7-20(15)33(29,30)32-23/h4-7,9-12,28H,2-3,8H2,1H3
InChIKey
AIITZXNAUBASPU-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[3-(3,5-dibromo-4-butoxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.76086 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.76814 175.3
[M+Na]+ 744.75008 180.6
[M-H]- 720.75358 181.5
[M+NH4]+ 739.79468 183.4
[M+K]+ 760.72402 170.5
[M+H-H2O]+ 704.75812 194.1
[M+HCOO]- 766.75906 178.0
[M+CH3COO]- 780.77471 181.5
[M+Na-2H]- 742.73553 176.1
[M]+ 721.76031 216.8
[M]- 721.76141 216.8
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.