CID 2758463

528830-98-0

Structural Information

Molecular Formula

C₁₃H₁₆O₅

SMILES

CCOC(=O)CC(=O)C1=C(C(=CC=C1)OC)OC

InChI

InChI=1S/C13H16O5/c1-4-18-12(15)8-10(14)9-6-5-7-11(16-2)13(9)17-3/h5-7H,4,8H2,1-3H3

InChIKey

BXJDIUPDFVUWMW-UHFFFAOYSA-N

Compound name

ethyl 3-(2,3-dimethoxyphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.09978 Da
Monoisotopic Mass: 1.9
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]+	253.10706	155.1
[M+Na]+	275.08900	166.1
[M+NH4]+	270.13360	161.0
[M+K]+	291.06294	161.6
[M-H]-	251.09250	155.0
[M+Na-2H]-	273.07445	159.2
[M]+	252.09923	156.4
[M]-	252.10033	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe