CID 54593414

4-benzoyloxane

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1COCCC1C(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H14O2/c13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-5,11H,6-9H2

InChIKey

GLRSKPCBJZOJGG-UHFFFAOYSA-N

Compound name

oxan-4-yl(phenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 190.09938 Da
Monoisotopic Mass: 1.9
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]+	191.10666	140.8
[M+Na]+	213.08860	145.3
[M-H]-	189.09210	147.2
[M+NH4]+	208.13320	158.3
[M+K]+	229.06254	144.5
[M+H-H2O]+	173.09664	133.9
[M+HCOO]-	235.09758	160.4
[M+CH3COO]-	249.11323	181.1
[M+Na-2H]-	211.07405	146.7
[M]+	190.09883	137.1
[M]-	190.09993	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe