CID 2759696

27834-99-7

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2/h4-7H,3,8H2,1-2H3

InChIKey

FDPPVAYPZOORBP-UHFFFAOYSA-N

Compound name

ethyl 3-(3-methoxyphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 237
Patents: 222.0892 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]+	223.09648	147.4
[M+Na]+	245.07842	154.5
[M-H]-	221.08192	151.1
[M+NH4]+	240.12302	165.7
[M+K]+	261.05236	153.8
[M+H-H2O]+	205.08646	141.1
[M+HCOO]-	267.08740	170.4
[M+CH3COO]-	281.10305	188.9
[M+Na-2H]-	243.06387	151.0
[M]+	222.08865	151.9
[M]-	222.08975	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe