CID 135411074

[2,2'-binaphthalene]-1,1',4,4'-tetrone, 3'-iodo-3-hydroxy-7-methoxy-

Structural Information

Molecular Formula
C21H11IO6
SMILES
COC1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3=C(C(=O)C4=CC=CC=C4C3=O)I
InChI
InChI=1S/C21H11IO6/c1-28-9-6-7-12-13(8-9)18(24)15(21(27)20(12)26)14-16(22)19(25)11-5-3-2-4-10(11)17(14)23/h2-8,24H,1H3
InChIKey
AKSBHALFVAPTBZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-iodo-1,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.96005 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.96733 186.7
[M+Na]+ 508.94927 190.5
[M-H]- 484.95277 187.3
[M+NH4]+ 503.99387 195.3
[M+K]+ 524.92321 191.8
[M+H-H2O]+ 468.95731 174.4
[M+HCOO]- 530.95825 199.6
[M+CH3COO]- 544.97390 227.3
[M+Na-2H]- 506.93472 177.6
[M]+ 485.95950 187.1
[M]- 485.96060 187.1
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.