CID 117070

3,6-etheno-1,8-benzodioxecin-2,7-dione, 9,10,11,12-tetrabromo-

Structural Information

Molecular Formula
C14H4Br4O4
SMILES
C1=CC2=CC=C1C(=O)OC3=C(C(=C(C(=C3Br)Br)Br)Br)OC2=O
InChI
InChI=1S/C14H4Br4O4/c15-7-8(16)10(18)12-11(9(7)17)21-13(19)5-1-2-6(4-3-5)14(20)22-12/h1-4H
InChIKey
YKUNDRZGOVMKHT-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrabromo-3,10-dioxatricyclo[10.2.2.04,9]hexadeca-1(15),4(9),5,7,12(16),13-hexaene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.6843 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.69158 141.9
[M+Na]+ 574.67352 146.9
[M-H]- 550.67702 142.6
[M+NH4]+ 569.71812 150.1
[M+K]+ 590.64746 140.1
[M+H-H2O]+ 534.68156 161.2
[M+HCOO]- 596.68250 144.9
[M+CH3COO]- 610.69815 148.7
[M+Na-2H]- 572.65897 148.1
[M]+ 551.68375 181.0
[M]- 551.68485 181.0
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

No patent data available for this compound.