CID 17847481

4476-21-5

Structural Information

Molecular Formula

C₆H₁₂O₃S

SMILES

CCC1CCCOS1(=O)=O

InChI

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

InChIKey

DHPDUAMLNUJOTA-UHFFFAOYSA-N

Compound name

3-ethyloxathiane 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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	128.3
[M+Na]+	187.03994	136.2
[M-H]-	163.04344	132.8
[M+NH4]+	182.08454	150.2
[M+K]+	203.01388	136.4
[M+H-H2O]+	147.04798	124.2
[M+HCOO]-	209.04892	144.5
[M+CH3COO]-	223.06457	172.4
[M+Na-2H]-	185.02539	133.8
[M]+	164.05017	129.4
[M]-	164.05127	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe