CID 303708

Ethyl 2-butyl-1,3-dithiane-2-carboxylate

Structural Information

Molecular Formula
C11H20O2S2
SMILES
CCCCC1(SCCCS1)C(=O)OCC
InChI
InChI=1S/C11H20O2S2/c1-3-5-7-11(10(12)13-4-2)14-8-6-9-15-11/h3-9H2,1-2H3
InChIKey
VZQZMTNGFDEMIA-UHFFFAOYSA-N
Compound name
ethyl 2-butyl-1,3-dithiane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.09047 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09775 154.3
[M+Na]+ 271.07969 158.2
[M-H]- 247.08319 156.1
[M+NH4]+ 266.12429 173.6
[M+K]+ 287.05363 155.5
[M+H-H2O]+ 231.08773 149.0
[M+HCOO]- 293.08867 162.3
[M+CH3COO]- 307.10432 189.9
[M+Na-2H]- 269.06514 154.0
[M]+ 248.08992 155.5
[M]- 248.09102 155.5
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.