CID 3049462

4-octyltetrahydro-2h-thiopyran 1-oxide

Structural Information

Molecular Formula
C13H26OS
SMILES
CCCCCCCCC1CCS(=O)CC1
InChI
InChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-13-9-11-15(14)12-10-13/h13H,2-12H2,1H3
InChIKey
XDNFRIZGSJGSOI-UHFFFAOYSA-N
Compound name
4-octylthiane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.17044 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.177716 155.0
[M+Na]+ 253.159658 158.9
[M-H]- 229.163164 157.2
[M+NH4]+ 248.204263 173.7
[M+K]+ 269.133598 155.7
[M+H-H2O]+ 213.167700 148.8
[M+HCOO]- 275.168641 169.0
[M+CH3COO]- 289.184291 190.7
[M+Na-2H]- 251.145106 154.2
[M]+ 230.16989142 155.5
[M]- 230.17098858 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.