CID 45472

Nonabromodiphenyl ether

Structural Information

Molecular Formula
C12HBr9O
SMILES
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H
InChIKey
CYRHBNRLQMLULE-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

28
References

246
Patents

871.26776 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.27504 158.2
[M+Na]+ 894.25698 166.2
[M-H]- 870.26048 161.0
[M+NH4]+ 889.30158 161.0
[M+K]+ 910.23092 160.0
[M+H-H2O]+ 854.26502 161.6
[M+HCOO]- 916.26596 159.9
[M+CH3COO]- 930.28161 254.2
[M+Na-2H]- 892.24243 156.5
[M]+ 871.26721 162.1
[M]- 871.26831 162.1
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