CID 21604827

2,3',4-tribromodiphenyl ether

Structural Information

Molecular Formula
C12H7Br3O
SMILES
C1=CC(=CC(=C1)Br)OC2=C(C=C(C=C2)Br)Br
InChI
InChI=1S/C12H7Br3O/c13-8-2-1-3-10(6-8)16-12-5-4-9(14)7-11(12)15/h1-7H
InChIKey
AURKEOPYVUYTLO-UHFFFAOYSA-N
Compound name
2,4-dibromo-1-(3-bromophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

403.8047 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.81198 148.3
[M+Na]+ 426.79392 156.1
[M-H]- 402.79742 155.6
[M+NH4]+ 421.83852 162.2
[M+K]+ 442.76786 141.7
[M+H-H2O]+ 386.80196 163.5
[M+HCOO]- 448.80290 159.1
[M+CH3COO]- 462.81855 224.4
[M+Na-2H]- 424.77937 153.7
[M]+ 403.80415 189.7
[M]- 403.80525 189.7
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