CID 106888

Alpha-sulfo 2-ethylhexyl caproate, ammonium salt

Structural Information

Molecular Formula
C14H28O5S
SMILES
CCCCC(CC)COC(=O)C(CCCC)S(=O)(=O)O
InChI
InChI=1S/C14H28O5S/c1-4-7-9-12(6-3)11-19-14(15)13(10-8-5-2)20(16,17)18/h12-13H,4-11H2,1-3H3,(H,16,17,18)
InChIKey
VSLVJSSJXOZHNM-UHFFFAOYSA-N
Compound name
1-(2-ethylhexoxy)-1-oxohexane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16574 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17302 174.6
[M+Na]+ 331.15496 179.6
[M+NH4]+ 326.19956 178.2
[M+K]+ 347.12890 175.2
[M-H]- 307.15846 169.8
[M+Na-2H]- 329.14041 172.6
[M]+ 308.16519 173.9
[M]- 308.16629 173.9
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.