CID 135411066

Chembl1927011

Structural Information

Molecular Formula
C20H9ClO5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl)O
InChI
InChI=1S/C20H9ClO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,23H
InChIKey
RBGFLJYNUXPXNE-UHFFFAOYSA-N
Compound name
3-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

364.01385 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.02113 177.7
[M+Na]+ 387.00307 190.2
[M-H]- 363.00657 186.1
[M+NH4]+ 382.04767 192.8
[M+K]+ 402.97701 183.5
[M+H-H2O]+ 347.01111 170.5
[M+HCOO]- 409.01205 191.9
[M+CH3COO]- 423.02770 189.5
[M+Na-2H]- 384.98852 180.6
[M]+ 364.01330 181.6
[M]- 364.01440 181.6
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