CID 6454108

Einecs 262-578-2

Structural Information

Molecular Formula
C19H6Br4Cl4O5S
SMILES
C1=C(C=C(C(=C1Cl)O)Cl)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Cl)O)Cl
InChI
InChI=1S/C19H6Br4Cl4O5S/c20-12-11-18(15(23)14(22)13(12)21)33(30,31)32-19(11,5-1-7(24)16(28)8(25)2-5)6-3-9(26)17(29)10(27)4-6/h1-4,28-29H
InChIKey
MJVQTNLSJHMBJI-UHFFFAOYSA-N
Compound name
2,6-dichloro-4-[4,5,6,7-tetrabromo-3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.54236 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.54964 185.8
[M+Na]+ 824.53158 181.7
[M+NH4]+ 819.57618 186.5
[M+K]+ 840.50552 185.5
[M-H]- 800.53508 187.4
[M+Na-2H]- 822.51703 185.6
[M]+ 801.54181 186.3
[M]- 801.54291 186.3
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.