CID 166339

72845-89-7

Structural Information

Molecular Formula
C19H39NO5S
SMILES
CCCCC(CC)CN(CCS(=O)(=O)O)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C19H39NO5S/c1-5-9-11-17(7-3)15-20(13-14-26(22,23)24)19(21)25-16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,23,24)
InChIKey
SKGWNZVJQSBJEX-UHFFFAOYSA-N
Compound name
2-[2-ethylhexoxycarbonyl(2-ethylhexyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

393.25488 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.26216 199.7
[M+Na]+ 416.24410 200.1
[M-H]- 392.24760 197.8
[M+NH4]+ 411.28870 215.6
[M+K]+ 432.21804 198.5
[M+H-H2O]+ 376.25214 192.3
[M+HCOO]- 438.25308 215.4
[M+CH3COO]- 452.26873 224.2
[M+Na-2H]- 414.22955 194.5
[M]+ 393.25433 208.9
[M]- 393.25543 208.9
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.