CID 2759699

22027-50-5

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

COC1=CC=C(C=C1)C(=O)CC(=O)OC

InChI

InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3

InChIKey

VXXOASOINNOPGR-UHFFFAOYSA-N

Compound name

methyl 3-(4-methoxyphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 108
Patents: 208.07356 Da
Monoisotopic Mass: 1.6
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