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]+ 231.17772 155.0
[M+Na]+ 253.15966 158.9
[M-H]- 229.16316 157.2
[M+NH4]+ 248.20426 173.7
[M+K]+ 269.13360 155.7
[M+H-H2O]+ 213.16770 148.8
[M+HCOO]- 275.16864 169.0
[M+CH3COO]- 289.18429 190.7
[M+Na-2H]- 251.14511 154.2
[M]+ 230.16989 155.5
[M]- 230.17099 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.