CID 88452

Phenethyl pyruvate

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC(=O)C(=O)OCCC1=CC=CC=C1

InChI

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

InChIKey

WSPONQFEXIMYFZ-UHFFFAOYSA-N

Compound name

2-phenylethyl 2-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 192.07864 Da
Monoisotopic Mass: 2.2
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	140.8
[M+Na]+	215.067858	147.4
[M-H]-	191.071364	144.2
[M+NH4]+	210.112463	160.0
[M+K]+	231.041798	146.3
[M+H-H2O]+	175.075900	134.7
[M+HCOO]-	237.076841	163.8
[M+CH3COO]-	251.092491	182.7
[M+Na-2H]-	213.053306	145.5
[M]+	192.07809142	143.0
[M]-	192.07918858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe