CID 2760278

147501-26-6

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1=CC=CC=C1C(=O)CC(=O)OC

InChI

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

InChIKey

JWIUIMDIPDFRDI-UHFFFAOYSA-N

Compound name

methyl 3-(2-methylphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
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	140.9
[M+Na]+	215.06786	152.9
[M+NH4]+	210.11246	148.3
[M+K]+	231.04180	147.6
[M-H]-	191.07136	141.9
[M+Na-2H]-	213.05331	146.7
[M]+	192.07809	142.7
[M]-	192.07919	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe