CID 207343

29711-02-2

Structural Information

Molecular Formula

C₁₀H₂₀OS

SMILES

CCCCCCC1CCS(=O)C1

InChI

InChI=1S/C10H20OS/c1-2-3-4-5-6-10-7-8-12(11)9-10/h10H,2-9H2,1H3

InChIKey

YIMUSBYGQWKFIX-UHFFFAOYSA-N

Compound name

3-hexylthiolane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 188.12349 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]+	189.13077	144.0
[M+Na]+	211.11271	150.4
[M-H]-	187.11621	147.1
[M+NH4]+	206.15731	166.3
[M+K]+	227.08665	148.0
[M+H-H2O]+	171.12075	138.7
[M+HCOO]-	233.12169	161.1
[M+CH3COO]-	247.13734	181.5
[M+Na-2H]-	209.09816	143.2
[M]+	188.12294	145.6
[M]-	188.12404	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe