CID 170989933

Bromoiesol b sulfate

Structural Information

Molecular Formula
C18H7Br6IO6S
SMILES
C1=CC(=C(C=C1Br)I)OC2=C(C(=C(C=C2OC3=C(C=C(C=C3Br)Br)OS(=O)(=O)O)Br)Br)Br
InChI
InChI=1S/C18H7Br6IO6S/c19-7-1-2-12(11(25)4-7)29-18-13(6-9(21)15(23)16(18)24)30-17-10(22)3-8(20)5-14(17)31-32(26,27)28/h1-6H,(H,26,27,28)
InChIKey
ICQJYBPEXLFETH-UHFFFAOYSA-N
Compound name
[3,5-dibromo-2-[3,4,5-tribromo-2-(4-bromo-2-iodophenoxy)phenoxy]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

951.4108 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.41808 183.5
[M+Na]+ 974.40002 190.9
[M-H]- 950.40352 186.6
[M+NH4]+ 969.44462 187.5
[M+K]+ 990.37396 182.2
[M+H-H2O]+ 934.40806 195.8
[M+HCOO]- 996.40900 184.7
[M+CH3COO]- 1010.4247 254.1
[M+Na-2H]- 972.38547 180.2
[M]+ 951.41025 203.0
[M]- 951.41135 203.0
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.