CID 170989932

Bromoiesol a sulfate

Structural Information

Molecular Formula
C18H7Br7O6S
SMILES
C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2OC3=C(C=C(C=C3Br)Br)OS(=O)(=O)O)Br)Br)Br
InChI
InChI=1S/C18H7Br7O6S/c19-7-1-2-12(9(21)3-7)29-18-13(6-10(22)15(24)16(18)25)30-17-11(23)4-8(20)5-14(17)31-32(26,27)28/h1-6H,(H,26,27,28)
InChIKey
LTPCCXYQUBJUIM-UHFFFAOYSA-N
Compound name
[3,5-dibromo-2-[3,4,5-tribromo-2-(2,4-dibromophenoxy)phenoxy]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

903.4247 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.43198 185.4
[M+Na]+ 926.41392 195.7
[M-H]- 902.41742 189.3
[M+NH4]+ 921.45852 189.8
[M+K]+ 942.38786 186.3
[M+H-H2O]+ 886.42196 194.9
[M+HCOO]- 948.42290 187.4
[M+CH3COO]- 962.43855 254.1
[M+Na-2H]- 924.39937 182.6
[M]+ 903.42415 198.3
[M]- 903.42525 198.3
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.