CID 3040835

53000-09-2

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CC(=O)C1CC(=O)OC1C2=CC=CC=C2

InChI

InChI=1S/C12H12O3/c1-8(13)10-7-11(14)15-12(10)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3

InChIKey

JRIZMXAHUIDMMH-UHFFFAOYSA-N

Compound name

4-acetyl-5-phenyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.07864 Da
Monoisotopic Mass: 1.0
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]+	205.08592	142.3
[M+Na]+	227.06786	149.8
[M-H]-	203.07136	149.9
[M+NH4]+	222.11246	161.7
[M+K]+	243.04180	148.9
[M+H-H2O]+	187.07590	136.5
[M+HCOO]-	249.07684	164.4
[M+CH3COO]-	263.09249	184.2
[M+Na-2H]-	225.05331	145.4
[M]+	204.07809	142.3
[M]-	204.07919	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe