CID 62492

2-sulfosuccinic acid 1,4-dinonyl ester

Structural Information

Molecular Formula
C22H42O7S
SMILES
CCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C22H42O7S/c1-3-5-7-9-11-13-15-17-28-21(23)19-20(30(25,26)27)22(24)29-18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,25,26,27)
InChIKey
IJBUWXMVBNUVME-UHFFFAOYSA-N
Compound name
1,4-di(nonoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

736
Patents

450.26514 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27242 211.3
[M+Na]+ 473.25436 223.7
[M+NH4]+ 468.29896 222.7
[M+K]+ 489.22830 218.5
[M-H]- 449.25786 211.6
[M+Na-2H]- 471.23981 206.6
[M]+ 450.26459 217.9
[M]- 450.26569 217.9
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