CID 106884

Alpha-sulfo 2-ethylhexyl caprate, ammonium salt

Structural Information

Molecular Formula
C18H36O5S
SMILES
CCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChI
InChI=1S/C18H36O5S/c1-4-7-9-10-11-12-14-17(24(20,21)22)18(19)23-15-16(6-3)13-8-5-2/h16-17H,4-15H2,1-3H3,(H,20,21,22)
InChIKey
POFQAGZEQZQZQH-UHFFFAOYSA-N
Compound name
1-(2-ethylhexoxy)-1-oxodecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.22833 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.235606 191.7
[M+Na]+ 387.217548 193.2
[M-H]- 363.221054 188.6
[M+NH4]+ 382.262153 203.8
[M+K]+ 403.191488 190.5
[M+H-H2O]+ 347.225590 185.1
[M+HCOO]- 409.226531 201.8
[M+CH3COO]- 423.242181 213.6
[M+Na-2H]- 385.202996 187.0
[M]+ 364.22778142 200.2
[M]- 364.22887858 200.2
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.