CID 62753

21850-44-2

Structural Information

Molecular Formula
C21H20Br8O2
SMILES
CC(C)(C1=CC(=C(C(=C1)Br)OCC(CBr)Br)Br)C2=CC(=C(C(=C2)Br)OCC(CBr)Br)Br
InChI
InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3
InChIKey
LXIZRZRTWSDLKK-UHFFFAOYSA-N
Compound name
1,3-dibromo-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2803
Patents

935.49304 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.500316 179.0
[M+Na]+ 958.482258 189.2
[M-H]- 934.485764 182.6
[M+NH4]+ 953.526863 182.8
[M+K]+ 974.456198 180.8
[M+H-H2O]+ 918.490300 185.0
[M+HCOO]- 980.491241 181.0
[M+CH3COO]- 994.506891 254.3
[M+Na-2H]- 956.467706 176.3
[M]+ 935.49249142 186.3
[M]- 935.49358858 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

literature stripe

Patent stripe

patents stripe