CID 11315920

Schembl16745457

Structural Information

Molecular Formula
C21H10Cl2O5
SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl)Cl
InChI
InChI=1S/C21H10Cl2O5/c1-28-9-6-7-12-13(8-9)19(25)15(17(23)21(12)27)14-16(22)20(26)11-5-3-2-4-10(11)18(14)24/h2-8H,1H3
InChIKey
BVOXKSNZPJVPOX-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

411.99054 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.99782 187.8
[M+Na]+ 434.97976 201.4
[M-H]- 410.98326 196.8
[M+NH4]+ 430.02436 202.4
[M+K]+ 450.95370 194.7
[M+H-H2O]+ 394.98780 180.9
[M+HCOO]- 456.98874 198.1
[M+CH3COO]- 471.00439 225.6
[M+Na-2H]- 432.96521 189.2
[M]+ 411.98999 195.6
[M]- 411.99109 195.6
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

patents stripe