CID 13096216

16648-44-5

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

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

InChIKey

CYSACHQWYQYLIG-UHFFFAOYSA-N

Compound name

methyl 3-oxo-2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 192.07864 Da
Monoisotopic Mass: 1.7
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]+	193.085916	140.6
[M+Na]+	215.067858	147.0
[M-H]-	191.071364	144.2
[M+NH4]+	210.112463	159.8
[M+K]+	231.041798	146.4
[M+H-H2O]+	175.075900	134.7
[M+HCOO]-	237.076841	162.7
[M+CH3COO]-	251.092491	183.6
[M+Na-2H]-	213.053306	144.1
[M]+	192.07809142	142.2
[M]-	192.07918858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe