CID 61070

Sodium 1,4-diisobutyl sulfosuccinate

Structural Information

Molecular Formula
C12H22O7S
SMILES
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C12H22O7S/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4/h8-10H,5-7H2,1-4H3,(H,15,16,17)
InChIKey
NNARPPSIYMCXMB-UHFFFAOYSA-N
Compound name
1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2369
Patents

310.1086 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11588 167.8
[M+Na]+ 333.09782 171.3
[M-H]- 309.10132 165.8
[M+NH4]+ 328.14242 181.6
[M+K]+ 349.07176 171.6
[M+H-H2O]+ 293.10586 162.3
[M+HCOO]- 355.10680 178.5
[M+CH3COO]- 369.12245 200.5
[M+Na-2H]- 331.08327 164.5
[M]+ 310.10805 175.0
[M]- 310.10915 175.0
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