CID 53437992

Decanoic acid, 2-sulfoethyl ester, sodium salt (1:1)

Structural Information

Molecular Formula
C12H24O5S
SMILES
CCCCCCCCCC(=O)OCCS(=O)(=O)O
InChI
InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-12(13)17-10-11-18(14,15)16/h2-11H2,1H3,(H,14,15,16)
InChIKey
BCRQXZHHCHBQRT-UHFFFAOYSA-N
Compound name
2-decanoyloxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

280.13443 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14171 165.7
[M+Na]+ 303.12365 170.3
[M-H]- 279.12715 163.6
[M+NH4]+ 298.16825 181.3
[M+K]+ 319.09759 167.9
[M+H-H2O]+ 263.13169 159.9
[M+HCOO]- 325.13263 179.8
[M+CH3COO]- 339.14828 194.2
[M+Na-2H]- 301.10910 165.9
[M]+ 280.13388 173.2
[M]- 280.13498 173.2
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