CID 3016379

5,5'-sulfonylbis(1,3-dibromo-2-(2,3-dibromopropoxy)benzene)

Structural Information

Molecular Formula
C18H14Br8O4S
SMILES
C1=C(C=C(C(=C1Br)OCC(CBr)Br)Br)S(=O)(=O)C2=CC(=C(C(=C2)Br)OCC(CBr)Br)Br
InChI
InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2
InChIKey
CWZVMVIHYSYLSI-UHFFFAOYSA-N
Compound name
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-(2,3-dibromopropoxy)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

818
Patents

957.40796 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.41524 177.0
[M+Na]+ 980.39718 187.2
[M-H]- 956.40068 180.6
[M+NH4]+ 975.44178 180.8
[M+K]+ 996.37112 178.8
[M+H-H2O]+ 940.40522 183.0
[M+HCOO]- 1002.4062 179.0
[M+CH3COO]- 1016.4218 254.2
[M+Na-2H]- 978.38263 174.5
[M]+ 957.40741 184.4
[M]- 957.40851 184.4
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