CID 502621

18093-47-5

Structural Information

Molecular Formula

C₁₇H₁₆O₆

SMILES

CCOC(=O)C(C1=CC(=O)C(=O)C2=CC=CC=C21)C(=O)OCC

InChI

InChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,14H,3-4H2,1-2H3

InChIKey

MHSHXKLBQAJAKU-UHFFFAOYSA-N

Compound name

diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 316.0947 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.101976	167.6
[M+Na]+	339.083918	174.5
[M-H]-	315.087424	171.9
[M+NH4]+	334.128523	182.9
[M+K]+	355.057858	173.1
[M+H-H2O]+	299.091960	160.8
[M+HCOO]-	361.092901	186.9
[M+CH3COO]-	375.108551	207.3
[M+Na-2H]-	337.069366	168.8
[M]+	316.09415142	172.8
[M]-	316.09524858	172.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.