CID 135411070

Chembl1927012

Structural Information

Molecular Formula
C21H11ClO6
SMILES
COC1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C21H11ClO6/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
AFXIFBGEITYPTI-UHFFFAOYSA-N
Compound name
3-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-hydroxy-6-methoxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.0244 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.03168 184.7
[M+Na]+ 417.01362 197.2
[M-H]- 393.01712 193.2
[M+NH4]+ 412.05822 198.7
[M+K]+ 432.98756 191.4
[M+H-H2O]+ 377.02166 177.2
[M+HCOO]- 439.02260 198.6
[M+CH3COO]- 453.03825 222.0
[M+Na-2H]- 414.99907 186.6
[M]+ 394.02385 190.8
[M]- 394.02495 190.8
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.