CID 139595763

Ns00095072

Structural Information

Molecular Formula
C20H40O5S
SMILES
CCCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C20H40O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(21)25-2)26(22,23)24/h19H,3-18H2,1-2H3,(H,22,23,24)
InChIKey
KKUULJBGAYPZIM-UHFFFAOYSA-N
Compound name
1-methoxy-1-oxononadecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.25964 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.266916 200.4
[M+Na]+ 415.248858 201.3
[M-H]- 391.252364 196.8
[M+NH4]+ 410.293463 206.7
[M+K]+ 431.222798 197.6
[M+H-H2O]+ 375.256900 193.3
[M+HCOO]- 437.257841 215.6
[M+CH3COO]- 451.273491 218.6
[M+Na-2H]- 413.234306 195.9
[M]+ 392.25909142 210.3
[M]- 392.26018858 210.3
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

No patent data available for this compound.