CID 3023078

93963-08-7

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1(CCC(=O)O1)CCC2=CC=CC=C2

InChI

InChI=1S/C13H16O2/c1-13(10-8-12(14)15-13)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3

InChIKey

SCGRANQORLMPFQ-UHFFFAOYSA-N

Compound name

5-methyl-5-(2-phenylethyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.11504 Da
Monoisotopic Mass: 2.7
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]+	205.122316	144.5
[M+Na]+	227.104258	151.8
[M-H]-	203.107764	151.8
[M+NH4]+	222.148863	165.9
[M+K]+	243.078198	150.3
[M+H-H2O]+	187.112300	138.9
[M+HCOO]-	249.113241	167.0
[M+CH3COO]-	263.128891	183.5
[M+Na-2H]-	225.089706	150.1
[M]+	204.11449142	144.7
[M]-	204.11558858	144.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.