CID 350450

3-butoxytetrahydrothiophene 1,1-dioxide

Structural Information

Molecular Formula

C₈H₁₆O₃S

SMILES

CCCCOC1CCS(=O)(=O)C1

InChI

InChI=1S/C8H16O3S/c1-2-3-5-11-8-4-6-12(9,10)7-8/h8H,2-7H2,1H3

InChIKey

JCVVQHUBXPKCPC-UHFFFAOYSA-N

Compound name

3-butoxythiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 192.08202 Da
Monoisotopic Mass: 0.9
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]+	193.08930	139.5
[M+Na]+	215.07124	147.5
[M-H]-	191.07474	143.1
[M+NH4]+	210.11584	163.4
[M+K]+	231.04518	146.1
[M+H-H2O]+	175.07928	135.4
[M+HCOO]-	237.08022	157.9
[M+CH3COO]-	251.09587	178.1
[M+Na-2H]-	213.05669	141.6
[M]+	192.08147	142.9
[M]-	192.08257	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe