CID 96293

2959-96-8

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

C1CC(=O)OC(=O)C1C2=CC=CC=C2

InChI

InChI=1S/C11H10O3/c12-10-7-6-9(11(13)14-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

NVPRNSAYSSEIGR-UHFFFAOYSA-N

Compound name

3-phenyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1252
Patents: 190.06299 Da
Monoisotopic Mass: 1.6
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]+	191.07027	137.0
[M+Na]+	213.05221	144.3
[M-H]-	189.05571	144.3
[M+NH4]+	208.09681	155.1
[M+K]+	229.02615	143.3
[M+H-H2O]+	173.06025	130.4
[M+HCOO]-	235.06119	158.3
[M+CH3COO]-	249.07684	180.8
[M+Na-2H]-	211.03766	143.3
[M]+	190.06244	135.1
[M]-	190.06354	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe