CID 106336

Sodium sulfostearate

Structural Information

Molecular Formula
C18H36O5S
SMILES
C(CCCCCCCCC(=O)O)CCCCCCCCS(=O)(=O)O
InChI
InChI=1S/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)
InChIKey
SHSZDDUSTMLRBZ-UHFFFAOYSA-N
Compound name
18-sulfooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

364.22833 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23561 191.8
[M+Na]+ 387.21755 196.0
[M+NH4]+ 382.26215 194.5
[M+K]+ 403.19149 189.4
[M-H]- 363.22105 186.6
[M+Na-2H]- 385.20300 188.8
[M]+ 364.22778 190.8
[M]- 364.22888 190.8
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