CID 20814231

83823-59-0

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CCOC(=O)CC(=O)CC1=CC=CC(=C1)C

InChI

InChI=1S/C13H16O3/c1-3-16-13(15)9-12(14)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3

InChIKey

LCCIUSRDKNOGKA-UHFFFAOYSA-N

Compound name

ethyl 4-(3-methylphenyl)-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 220.10994 Da
Monoisotopic Mass: 2.3
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]+	221.117216	149.2
[M+Na]+	243.099158	155.9
[M-H]-	219.102664	152.6
[M+NH4]+	238.143763	167.6
[M+K]+	259.073098	154.4
[M+H-H2O]+	203.107200	142.9
[M+HCOO]-	265.108141	171.6
[M+CH3COO]-	279.123791	189.9
[M+Na-2H]-	241.084606	152.2
[M]+	220.10939142	152.6
[M]-	220.11048858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe