CID 16074124

[2,2'-binaphthalene]-1,1',4,4'-tetrone, 3'-bromo-3,6'-dimethoxy-

Structural Information

Molecular Formula
C22H13BrO6
SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)Br)C3=C(C(=O)C4=CC=CC=C4C3=O)OC
InChI
InChI=1S/C22H13BrO6/c1-28-10-7-8-13-14(9-10)20(26)17(23)15(18(13)24)16-19(25)11-5-3-4-6-12(11)21(27)22(16)29-2/h3-9H,1-2H3
InChIKey
VIQUHUQUMAHXGF-UHFFFAOYSA-N
Compound name
3-bromo-6-methoxy-2-(3-methoxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.98956 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.99684 193.4
[M+Na]+ 474.97878 206.2
[M-H]- 450.98228 204.6
[M+NH4]+ 470.02338 208.1
[M+K]+ 490.95272 195.5
[M+H-H2O]+ 434.98682 190.5
[M+HCOO]- 496.98776 210.0
[M+CH3COO]- 511.00341 230.4
[M+Na-2H]- 472.96423 196.0
[M]+ 451.98901 216.5
[M]- 451.99011 216.5
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

No patent data available for this compound.