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]+ 365.23561 191.7
[M+Na]+ 387.21755 193.2
[M-H]- 363.22105 188.6
[M+NH4]+ 382.26215 203.8
[M+K]+ 403.19149 190.5
[M+H-H2O]+ 347.22559 185.1
[M+HCOO]- 409.22653 201.8
[M+CH3COO]- 423.24218 213.6
[M+Na-2H]- 385.20300 187.0
[M]+ 364.22778 200.2
[M]- 364.22888 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.