CID 142266

Benzyl acetoacetate

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC(=O)CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

WOFAGNLBCJWEOE-UHFFFAOYSA-N

Compound name

benzyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 11815
Patents: 192.07864 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]+	193.08592	140.8
[M+Na]+	215.06786	147.4
[M-H]-	191.07136	144.2
[M+NH4]+	210.11246	160.0
[M+K]+	231.04180	146.3
[M+H-H2O]+	175.07590	134.7
[M+HCOO]-	237.07684	163.8
[M+CH3COO]-	251.09249	182.7
[M+Na-2H]-	213.05331	145.5
[M]+	192.07809	143.0
[M]-	192.07919	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe