CID 291780

22027-51-6

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-6H,7H2,1-2H3

InChIKey

BIKPAXOCIFGWRJ-UHFFFAOYSA-N

Compound name

methyl 3-(4-methylphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 192.07864 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]+	193.08592	139.6
[M+Na]+	215.06786	147.2
[M-H]-	191.07136	143.5
[M+NH4]+	210.11246	159.2
[M+K]+	231.04180	146.2
[M+H-H2O]+	175.07590	133.8
[M+HCOO]-	237.07684	162.7
[M+CH3COO]-	251.09249	183.8
[M+Na-2H]-	213.05331	143.7
[M]+	192.07809	142.3
[M]-	192.07919	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe