CID 103561

51946-13-5

Structural Information

Molecular Formula
C13H28O5S
SMILES
CCCCCCCCCCOCC(CS(=O)(=O)O)O
InChI
InChI=1S/C13H28O5S/c1-2-3-4-5-6-7-8-9-10-18-11-13(14)12-19(15,16)17/h13-14H,2-12H2,1H3,(H,15,16,17)
InChIKey
PFTRWKDHFVUGOR-UHFFFAOYSA-N
Compound name
3-decoxy-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.16574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.173016 171.3
[M+Na]+ 319.154958 174.6
[M-H]- 295.158464 167.4
[M+NH4]+ 314.199563 185.5
[M+K]+ 335.128898 171.6
[M+H-H2O]+ 279.163000 165.3
[M+HCOO]- 341.163941 183.3
[M+CH3COO]- 355.179591 196.2
[M+Na-2H]- 317.140406 170.5
[M]+ 296.16519142 178.0
[M]- 296.16628858 178.0
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.