CID 15421504

4424-15-1

Structural Information

Molecular Formula

C₆H₁₂O₃S

SMILES

CCCC1CCS(=O)(=O)O1

InChI

InChI=1S/C6H12O3S/c1-2-3-6-4-5-10(7,8)9-6/h6H,2-5H2,1H3

InChIKey

NYKVBEXUNMMAOX-UHFFFAOYSA-N

Compound name

5-propyloxathiolane 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 31
Patents: 164.05072 Da
Monoisotopic Mass: 1.1
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]+	165.05800	129.3
[M+Na]+	187.03994	138.3
[M-H]-	163.04344	134.0
[M+NH4]+	182.08454	153.2
[M+K]+	203.01388	138.4
[M+H-H2O]+	147.04798	125.9
[M+HCOO]-	209.04892	147.6
[M+CH3COO]-	223.06457	172.1
[M+Na-2H]-	185.02539	133.4
[M]+	164.05017	132.5
[M]-	164.05127	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe