CID 15728041

Chembl4286118

Structural Information

Molecular Formula
C20H8Cl2O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C20H8Cl2O4/c21-15-13(17(23)9-5-1-3-7-11(9)19(15)25)14-16(22)20(26)12-8-4-2-6-10(12)18(14)24/h1-8H
InChIKey
XXVKLJDLGVDXDU-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-chloro-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

381.97995 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.98723 181.0
[M+Na]+ 404.96917 194.6
[M-H]- 380.97267 189.9
[M+NH4]+ 400.01377 196.8
[M+K]+ 420.94311 187.1
[M+H-H2O]+ 364.97721 174.3
[M+HCOO]- 426.97815 191.6
[M+CH3COO]- 440.99380 192.9
[M+Na-2H]- 402.95462 183.4
[M]+ 381.97940 186.7
[M]- 381.98050 186.7
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

patents stripe