CID 106886

Alpha-sulfo 2-ethylhexyl caprylate, ammonium salt

Structural Information

Molecular Formula
C16H32O5S
SMILES
CCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChI
InChI=1S/C16H32O5S/c1-4-7-9-10-12-15(22(18,19)20)16(17)21-13-14(6-3)11-8-5-2/h14-15H,4-13H2,1-3H3,(H,18,19,20)
InChIKey
UHXIDWSFCZKPAM-UHFFFAOYSA-N
Compound name
1-(2-ethylhexoxy)-1-oxooctane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.19705 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20433 182.9
[M+Na]+ 359.18627 187.4
[M+NH4]+ 354.23087 186.1
[M+K]+ 375.16021 182.6
[M-H]- 335.18977 177.9
[M+Na-2H]- 357.17172 180.4
[M]+ 336.19650 182.0
[M]- 336.19760 182.0
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.