CID 54686206

Nsc651205

Structural Information

Molecular Formula

C₁₃H₁₀O₅

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2C(=O)C1=O)O

InChI

InChI=1S/C13H10O5/c1-2-18-13(17)9-10(14)7-5-3-4-6-8(7)11(15)12(9)16/h3-6,14H,2H2,1H3

InChIKey

IVCYJYFCSFUVOU-UHFFFAOYSA-N

Compound name

ethyl 1-hydroxy-3,4-dioxonaphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 246.05283 Da
Monoisotopic Mass: 1.8
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]+	247.060106	148.1
[M+Na]+	269.042048	157.6
[M-H]-	245.045554	152.0
[M+NH4]+	264.086653	166.2
[M+K]+	285.015988	155.1
[M+H-H2O]+	229.050090	142.3
[M+HCOO]-	291.051031	168.8
[M+CH3COO]-	305.066681	191.6
[M+Na-2H]-	267.027496	152.4
[M]+	246.05228142	151.0
[M]-	246.05337858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe