CID 11815471

13606-58-1

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCC1(CC(=O)CCO1)C

InChI

InChI=1S/C8H14O2/c1-3-8(2)6-7(9)4-5-10-8/h3-6H2,1-2H3

InChIKey

WQZUIVSRYFAMPV-UHFFFAOYSA-N

Compound name

2-ethyl-2-methyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 142.09938 Da
Monoisotopic Mass: 0.7
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]+	143.10666	129.8
[M+Na]+	165.08860	141.3
[M+NH4]+	160.13320	140.0
[M+K]+	181.06254	133.8
[M-H]-	141.09210	132.9
[M+Na-2H]-	163.07405	136.1
[M]+	142.09883	132.4
[M]-	142.09993	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe