CID 135411073

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

Structural Information

Molecular Formula
C21H11BrO6
SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)Br)C3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C21H11BrO6/c1-28-9-6-7-12-13(8-9)19(25)16(22)14(17(12)23)15-18(24)10-4-2-3-5-11(10)20(26)21(15)27/h2-8,24H,1H3
InChIKey
SQZMUMNUYLRZAR-UHFFFAOYSA-N
Compound name
3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.9739 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.98118 189.4
[M+Na]+ 460.96312 202.3
[M-H]- 436.96662 199.6
[M+NH4]+ 456.00772 204.1
[M+K]+ 476.93706 191.0
[M+H-H2O]+ 420.97116 187.1
[M+HCOO]- 482.97210 205.0
[M+CH3COO]- 496.98775 225.7
[M+Na-2H]- 458.94857 192.2
[M]+ 437.97335 210.7
[M]- 437.97445 210.7
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.