CID 6454207

Dodecanoic acid, 2-sulfo-, 1-ethyl ester, sodium salt

Structural Information

Molecular Formula
C14H28O5S
SMILES
CCCCCCCCCCC(C(=O)OCC)S(=O)(=O)O
InChI
InChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-12-13(20(16,17)18)14(15)19-4-2/h13H,3-12H2,1-2H3,(H,16,17,18)
InChIKey
RYUUWERBZOQLTL-UHFFFAOYSA-N
Compound name
1-ethoxy-1-oxododecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

308.16574 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17302 174.4
[M+Na]+ 331.15496 177.9
[M-H]- 307.15846 172.0
[M+NH4]+ 326.19956 188.8
[M+K]+ 347.12890 175.5
[M+H-H2O]+ 291.16300 168.4
[M+HCOO]- 353.16394 186.8
[M+CH3COO]- 367.17959 201.0
[M+Na-2H]- 329.14041 172.6
[M]+ 308.16519 182.1
[M]- 308.16629 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe