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 185.3
[M-H]- 335.18977 180.2
[M+NH4]+ 354.23087 196.1
[M+K]+ 375.16021 183.0
[M+H-H2O]+ 319.19431 176.7
[M+HCOO]- 381.19525 193.7
[M+CH3COO]- 395.21090 207.7
[M+Na-2H]- 357.17172 179.2
[M]+ 336.19650 190.7
[M]- 336.19760 190.7
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.