CID 37841

Tetrabromobisphenol a bismethyl ether

Structural Information

Molecular Formula
C17H16Br4O2
SMILES
CC(C)(C1=CC(=C(C(=C1)Br)OC)Br)C2=CC(=C(C(=C2)Br)OC)Br
InChI
InChI=1S/C17H16Br4O2/c1-17(2,9-5-11(18)15(22-3)12(19)6-9)10-7-13(20)16(23-4)14(21)8-10/h5-8H,1-4H3
InChIKey
XRQKNNNAKHZPSP-UHFFFAOYSA-N
Compound name
1,3-dibromo-5-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

79
Patents

567.7884 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.79568 173.0
[M+Na]+ 590.77762 178.5
[M-H]- 566.78112 177.9
[M+NH4]+ 585.82222 181.5
[M+K]+ 606.75156 166.0
[M+H-H2O]+ 550.78566 190.4
[M+HCOO]- 612.78660 177.4
[M+CH3COO]- 626.80225 244.5
[M+Na-2H]- 588.76307 173.3
[M]+ 567.78785 212.5
[M]- 567.78895 212.5
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