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

1
Patents

296.16574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.17302 171.3
[M+Na]+ 319.15496 174.6
[M-H]- 295.15846 167.4
[M+NH4]+ 314.19956 185.5
[M+K]+ 335.12890 171.6
[M+H-H2O]+ 279.16300 165.3
[M+HCOO]- 341.16394 183.3
[M+CH3COO]- 355.17959 196.2
[M+Na-2H]- 317.14041 170.5
[M]+ 296.16519 178.0
[M]- 296.16629 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.