CID 16074121

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

Structural Information

Molecular Formula
C21H11BrO5
SMILES
COC1=C(C(=O)C2=CC=CC=C2C1=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Br
InChI
InChI=1S/C21H11BrO5/c1-27-21-15(18(24)11-7-3-5-9-13(11)20(21)26)14-16(22)19(25)12-8-4-2-6-10(12)17(14)23/h2-9H,1H3
InChIKey
RBBZBFZEVYCOLR-UHFFFAOYSA-N
Compound name
2-(3-bromo-1,4-dioxonaphthalen-2-yl)-3-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.979 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.98628 186.9
[M+Na]+ 444.96822 199.8
[M-H]- 420.97172 198.1
[M+NH4]+ 440.01282 202.8
[M+K]+ 460.94216 188.4
[M+H-H2O]+ 404.97626 184.5
[M+HCOO]- 466.97720 203.9
[M+CH3COO]- 480.99285 224.2
[M+Na-2H]- 442.95367 190.4
[M]+ 421.97845 208.1
[M]- 421.97955 208.1
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

No patent data available for this compound.