CID 106722

Dtxsid40886845

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCC=CC1(CCC(=O)OC1)CC

InChI

InChI=1S/C11H18O2/c1-3-5-7-11(4-2)8-6-10(12)13-9-11/h5,7H,3-4,6,8-9H2,1-2H3

InChIKey

BJTYTFATWISCGZ-UHFFFAOYSA-N

Compound name

5-but-1-enyl-5-ethyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 182.13068 Da
Monoisotopic Mass: 2.6
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]+	183.13796	142.6
[M+Na]+	205.11990	153.5
[M+NH4]+	200.16450	152.1
[M+K]+	221.09384	145.2
[M-H]-	181.12340	145.3
[M+Na-2H]-	203.10535	148.0
[M]+	182.13013	145.0
[M]-	182.13123	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe