CID 37454

Hexabromophenoxybenzene

Structural Information

Molecular Formula
C12H4Br6O
SMILES
C1=C(C=C(C(=C1OC2=C(C=C(C=C2Br)Br)Br)Br)Br)Br
InChI
InChI=1S/C12H4Br6O/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4H
InChIKey
OJMHGSMSQZEBFH-UHFFFAOYSA-N
Compound name
1,2,5-tribromo-3-(2,4,6-tribromophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

185
Patents

637.53625 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.54353 180.4
[M+Na]+ 660.52547 189.7
[M-H]- 636.52897 184.4
[M+NH4]+ 655.57007 186.0
[M+K]+ 676.49941 179.5
[M+H-H2O]+ 620.53351 194.4
[M+HCOO]- 682.53445 183.1
[M+CH3COO]- 696.55010 251.4
[M+Na-2H]- 658.51092 178.7
[M]+ 637.53570 201.5
[M]- 637.53680 201.5
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

patents stripe