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

1
Annotation Hits: 0
References: 33
Patents: 308.16574 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.17302	175.1
[M+Na]+	331.15496	180.4
[M+NH4]+	326.19956	178.8
[M+K]+	347.12890	175.1
[M-H]-	307.15846	170.4
[M+Na-2H]-	329.14041	173.3
[M]+	308.16519	174.4
[M]-	308.16629	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe