CID 122379

Acetic acid, 2-sulfo-, decyl ester, sodium salt (1:1)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

280.13443 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

patents stripe