CID 199074

3670-86-8

Structural Information

Molecular Formula

C₇H₁₄O₃S

SMILES

CCC1(COS(=O)OC1)CC

InChI

InChI=1S/C7H14O3S/c1-3-7(4-2)5-9-11(8)10-6-7/h3-6H2,1-2H3

InChIKey

UXFYZUYHEIMPHD-UHFFFAOYSA-N

Compound name

5,5-diethyl-1,3,2-dioxathiane 2-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 178.06636 Da
Monoisotopic Mass: 1.9
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]+	179.07364	133.3
[M+Na]+	201.05558	140.5
[M-H]-	177.05908	138.2
[M+NH4]+	196.10018	153.4
[M+K]+	217.02952	142.1
[M+H-H2O]+	161.06362	128.9
[M+HCOO]-	223.06456	148.2
[M+CH3COO]-	237.08021	176.3
[M+Na-2H]-	199.04103	139.2
[M]+	178.06581	135.8
[M]-	178.06691	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe