CID 11211153

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

Structural Information

Molecular Formula
C21H11ClO5
SMILES
COC1=C(C(=O)C2=CC=CC=C2C1=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C21H11ClO5/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
VYSZNQKEVPXCKI-UHFFFAOYSA-N
Compound name
2-(3-chloro-1,4-dioxonaphthalen-2-yl)-3-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0295 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.03678 182.2
[M+Na]+ 401.01872 194.6
[M-H]- 377.02222 191.7
[M+NH4]+ 396.06332 197.4
[M+K]+ 416.99266 188.5
[M+H-H2O]+ 361.02676 174.3
[M+HCOO]- 423.02770 197.5
[M+CH3COO]- 437.04335 220.4
[M+Na-2H]- 399.00417 184.9
[M]+ 378.02895 188.0
[M]- 378.03005 188.1
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.