CID 82160

Dihexyl sodium sulfosuccinate

Structural Information

Molecular Formula
C16H30O7S
SMILES
CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C16H30O7S/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,19,20,21)
InChIKey
SOSQXPIKTBUEKF-UHFFFAOYSA-N
Compound name
1,4-dihexoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

4794
Patents

366.17123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17851 186.9
[M+Na]+ 389.16045 189.2
[M-H]- 365.16395 184.0
[M+NH4]+ 384.20505 198.6
[M+K]+ 405.13439 187.4
[M+H-H2O]+ 349.16849 180.3
[M+HCOO]- 411.16943 204.2
[M+CH3COO]- 425.18508 210.3
[M+Na-2H]- 387.14590 183.8
[M]+ 366.17068 196.8
[M]- 366.17178 196.8
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