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
2
Annotation Hits

0
References

22
Patents

280.13443 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.141706 165.7
[M+Na]+ 303.123648 170.3
[M-H]- 279.127154 163.6
[M+NH4]+ 298.168253 181.3
[M+K]+ 319.097588 167.9
[M+H-H2O]+ 263.131690 159.9
[M+HCOO]- 325.132631 179.8
[M+CH3COO]- 339.148281 194.2
[M+Na-2H]- 301.109096 165.9
[M]+ 280.13388142 173.2
[M]- 280.13497858 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