CID 37454

2,2',3,4',5,6'-hexabromodiphenyl ether

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
1
Annotation Hits

0
References

187
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

literature stripe

Patent stripe

patents stripe