CID 3049463

4-octyltetrahydro-2h-thiopyran 1,1-dioxide

Structural Information

Molecular Formula
C13H26O2S
SMILES
CCCCCCCCC1CCS(=O)(=O)CC1
InChI
InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-13-9-11-16(14,15)12-10-13/h13H,2-12H2,1H3
InChIKey
USHMEMWBBLJMFZ-UHFFFAOYSA-N
Compound name
4-octylthiane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16534 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.17262 156.5
[M+Na]+ 269.15456 161.3
[M-H]- 245.15806 158.9
[M+NH4]+ 264.19916 176.4
[M+K]+ 285.12850 158.3
[M+H-H2O]+ 229.16260 151.1
[M+HCOO]- 291.16354 170.9
[M+CH3COO]- 305.17919 191.4
[M+Na-2H]- 267.14001 157.3
[M]+ 246.16479 158.0
[M]- 246.16589 158.0
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.