CID 199076

Brn 2095734

Structural Information

Molecular Formula
C9H18O3S
SMILES
CCCCC1(COS(=O)OC1)CC
InChI
InChI=1S/C9H18O3S/c1-3-5-6-9(4-2)7-11-13(10)12-8-9/h3-8H2,1-2H3
InChIKey
KILWXZPUTJGJKE-UHFFFAOYSA-N
Compound name
5-butyl-5-ethyl-1,3,2-dioxathiane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.09767 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10495 142.3
[M+Na]+ 229.08689 148.6
[M-H]- 205.09039 146.8
[M+NH4]+ 224.13149 161.3
[M+K]+ 245.06083 149.7
[M+H-H2O]+ 189.09493 137.5
[M+HCOO]- 251.09587 156.5
[M+CH3COO]- 265.11152 182.3
[M+Na-2H]- 227.07234 147.2
[M]+ 206.09712 145.5
[M]- 206.09822 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.