CID 11789992

Gamma-phenyl-epsilon-caprolactone

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1CC(=O)OCCC1C2=CC=CC=C2

InChI

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

InChIKey

BCVOCJHUBCSGHB-UHFFFAOYSA-N

Compound name

5-phenyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 429
Patents: 190.09938 Da
Monoisotopic Mass: 2.3
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	136.9
[M+Na]+	213.08860	140.8
[M-H]-	189.09210	144.5
[M+NH4]+	208.13320	153.5
[M+K]+	229.06254	143.9
[M+H-H2O]+	173.09664	131.6
[M+HCOO]-	235.09758	156.7
[M+CH3COO]-	249.11323	183.1
[M+Na-2H]-	211.07405	142.9
[M]+	190.09883	131.2
[M]-	190.09993	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe