CID 105509

Sodium 1-octadecyl sulphonatoacetate

Structural Information

Molecular Formula
C20H40O5S
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O
InChI
InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20(21)19-26(22,23)24/h2-19H2,1H3,(H,22,23,24)
InChIKey
LZRFCCOWDPHFNK-UHFFFAOYSA-N
Compound name
2-octadecoxy-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

392.25964 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.26692 200.1
[M+Na]+ 415.24886 201.3
[M-H]- 391.25236 196.5
[M+NH4]+ 410.29346 205.2
[M+K]+ 431.22280 197.0
[M+H-H2O]+ 375.25690 192.9
[M+HCOO]- 437.25784 211.7
[M+CH3COO]- 451.27349 217.8
[M+Na-2H]- 413.23431 196.7
[M]+ 392.25909 210.6
[M]- 392.26019 210.6
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