CID 122385

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

Structural Information

Molecular Formula
C16H32O5S
SMILES
CCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O
InChI
InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16(17)15-22(18,19)20/h2-15H2,1H3,(H,18,19,20)
InChIKey
OHUWJIVNYZYXDZ-UHFFFAOYSA-N
Compound name
2-oxo-2-tetradecoxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

336.19705 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20433 183.1
[M+Na]+ 359.18627 186.0
[M-H]- 335.18977 180.2
[M+NH4]+ 354.23087 196.4
[M+K]+ 375.16021 182.6
[M+H-H2O]+ 319.19431 176.5
[M+HCOO]- 381.19525 195.9
[M+CH3COO]- 395.21090 206.1
[M+Na-2H]- 357.17172 181.4
[M]+ 336.19650 192.1
[M]- 336.19760 192.1
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