CID 27596

1,4-oxathiane

Structural Information

Molecular Formula

SMILES

C1CSCCO1

InChI

InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2

InChIKey

JBYHSSAVUBIJMK-UHFFFAOYSA-N

Compound name

1,4-oxathiane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 34
References: 23427
Patents: 104.02959 Da
Monoisotopic Mass: 0.5
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]+	105.036866	116.1
[M+Na]+	127.018808	121.9
[M-H]-	103.022314	120.0
[M+NH4]+	122.063413	138.1
[M+K]+	142.992748	122.8
[M+H-H2O]+	87.026850	111.3
[M+HCOO]-	149.027791	132.3
[M+CH3COO]-	163.043441	162.2
[M+Na-2H]-	125.004256	122.2
[M]+	104.02904142	113.8
[M]-	104.03013858	113.8

Literature stripe

literature stripe

Patent stripe

patents stripe