CID 15804

Acetic acid, sulfo-, 1-dodecyl ester

Structural Information

Molecular Formula
C14H28O5S
SMILES
CCCCCCCCCCCCOC(=O)CS(=O)(=O)O
InChI
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)
InChIKey
LBIZZGIYNNLXQN-UHFFFAOYSA-N
Compound name
2-dodecoxy-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

17775
Patents

308.16574 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17302 174.4
[M+Na]+ 331.15496 178.2
[M-H]- 307.15846 171.9
[M+NH4]+ 326.19956 188.9
[M+K]+ 347.12890 175.3
[M+H-H2O]+ 291.16300 168.2
[M+HCOO]- 353.16394 187.9
[M+CH3COO]- 367.17959 200.2
[M+Na-2H]- 329.14041 173.7
[M]+ 308.16519 182.7
[M]- 308.16629 182.7
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