CID 2758863

Ethyl 3-methoxybenzoylformate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c1-3-15-11(13)10(12)8-5-4-6-9(7-8)14-2/h4-7H,3H2,1-2H3

InChIKey

DWLYVLJKLZPOAW-UHFFFAOYSA-N

Compound name

ethyl 2-(3-methoxyphenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 208.07356 Da
Monoisotopic Mass: 2.0
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]+	209.08084	142.7
[M+Na]+	231.06278	150.1
[M-H]-	207.06628	146.5
[M+NH4]+	226.10738	161.5
[M+K]+	247.03672	149.7
[M+H-H2O]+	191.07082	136.6
[M+HCOO]-	253.07176	166.0
[M+CH3COO]-	267.08741	185.9
[M+Na-2H]-	229.04823	146.8
[M]+	208.07301	146.8
[M]-	208.07411	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe