CID 135411067

3-bromo-3'-hydroxy-2,2'-binaphthalenyl-1,4,1',4'-tetraone

Structural Information

Molecular Formula
C20H9BrO5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Br)O
InChI
InChI=1S/C20H9BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,23H
InChIKey
PWGHGSPYPAYGMH-UHFFFAOYSA-N
Compound name
3-(3-bromo-1,4-dioxonaphthalen-2-yl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.96335 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.97063 182.9
[M+Na]+ 430.95257 195.9
[M-H]- 406.95607 193.1
[M+NH4]+ 425.99717 198.7
[M+K]+ 446.92651 183.8
[M+H-H2O]+ 390.96061 181.0
[M+HCOO]- 452.96155 198.8
[M+CH3COO]- 466.97720 195.6
[M+Na-2H]- 428.93802 186.6
[M]+ 407.96280 202.2
[M]- 407.96390 202.2
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.