CID 275107

Chembl321046

Structural Information

Molecular Formula
C16H13ClO5
SMILES
CCOC(=O)C(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C
InChI
InChI=1S/C16H13ClO5/c1-3-22-16(21)11(8(2)18)12-13(17)15(20)10-7-5-4-6-9(10)14(12)19/h4-7,11H,3H2,1-2H3
InChIKey
ARILGAKPNRJOIM-UHFFFAOYSA-N
Compound name
ethyl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.04517 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05245 164.3
[M+Na]+ 343.03439 173.5
[M-H]- 319.03789 169.2
[M+NH4]+ 338.07899 180.8
[M+K]+ 359.00833 169.9
[M+H-H2O]+ 303.04243 159.2
[M+HCOO]- 365.04337 179.4
[M+CH3COO]- 379.05902 207.8
[M+Na-2H]- 341.01984 165.0
[M]+ 320.04462 170.5
[M]- 320.04572 170.5
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.