CID 18672

Tergitol 7

Structural Information

Molecular Formula
C17H36O3S
SMILES
CCCCC(CC)CCC(CCC(CC)CC)S(=O)(=O)O
InChI
InChI=1S/C17H36O3S/c1-5-9-10-16(8-4)12-14-17(21(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)
InChIKey
SDFPNRFKKFSQKE-UHFFFAOYSA-N
Compound name
3,9-diethyltridecane-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

12
Patents

320.23853 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24581 182.4
[M+Na]+ 343.22775 184.4
[M-H]- 319.23125 179.6
[M+NH4]+ 338.27235 196.5
[M+K]+ 359.20169 181.4
[M+H-H2O]+ 303.23579 176.4
[M+HCOO]- 365.23673 192.2
[M+CH3COO]- 379.25238 208.3
[M+Na-2H]- 341.21320 177.7
[M]+ 320.23798 188.5
[M]- 320.23908 188.5
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.