CID 170290

40233-98-5

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

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

InChI

InChI=1S/C12H14O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7H,4H2,1-3H3

InChIKey

YBYLSOVTGVAJDY-UHFFFAOYSA-N

Compound name

ethyl 2-(3,4-dimethoxyphenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 238.08412 Da
Monoisotopic Mass: 2.2
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]+	239.091396	149.1
[M+Na]+	261.073338	157.0
[M-H]-	237.076844	153.1
[M+NH4]+	256.117943	167.0
[M+K]+	277.047278	157.0
[M+H-H2O]+	221.081380	142.9
[M+HCOO]-	283.082321	172.3
[M+CH3COO]-	297.097971	192.2
[M+Na-2H]-	259.058786	152.2
[M]+	238.08357142	155.5
[M]-	238.08466858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe