CID 86787

3-(decyloxy)tetrahydrothiophene 1,1-dioxide

Structural Information

Molecular Formula
C14H28O3S
SMILES
CCCCCCCCCCOC1CCS(=O)(=O)C1
InChI
InChI=1S/C14H28O3S/c1-2-3-4-5-6-7-8-9-11-17-14-10-12-18(15,16)13-14/h14H,2-13H2,1H3
InChIKey
ZMLKENVAWQJBIR-UHFFFAOYSA-N
Compound name
3-decoxythiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

44
Patents

276.1759 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.18318 165.7
[M+Na]+ 299.16512 171.1
[M-H]- 275.16862 168.1
[M+NH4]+ 294.20972 186.2
[M+K]+ 315.13906 168.2
[M+H-H2O]+ 259.17316 160.5
[M+HCOO]- 321.17410 182.1
[M+CH3COO]- 335.18975 196.1
[M+Na-2H]- 297.15057 164.9
[M]+ 276.17535 171.3
[M]- 276.17645 171.3
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

patents stripe