CID 3078223

5-amyl-5-butylthiotetrahydrofuran-2-one

Structural Information

Molecular Formula

C₁₃H₂₄O₂S

SMILES

CCCCCC1(CCC(=O)O1)SCCCC

InChI

InChI=1S/C13H24O2S/c1-3-5-7-9-13(16-11-6-4-2)10-8-12(14)15-13/h3-11H2,1-2H3

InChIKey

IEXMSULNSNGEQW-UHFFFAOYSA-N

Compound name

5-butylsulfanyl-5-pentyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.1497 Da
Monoisotopic Mass: 4.4
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]+	245.15698	157.4
[M+Na]+	267.13892	163.3
[M-H]-	243.14242	160.8
[M+NH4]+	262.18352	178.1
[M+K]+	283.11286	161.8
[M+H-H2O]+	227.14696	152.8
[M+HCOO]-	289.14790	173.1
[M+CH3COO]-	303.16355	191.8
[M+Na-2H]-	265.12437	158.0
[M]+	244.14915	162.4
[M]-	244.15025	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.