CID 11970351

Disodium 4-octyl 2-sulphonatosuccinate

Structural Information

Molecular Formula
C12H22O7S
SMILES
CCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H22O7S/c1-2-3-4-5-6-7-8-19-11(13)9-10(12(14)15)20(16,17)18/h10H,2-9H2,1H3,(H,14,15)(H,16,17,18)
InChIKey
FALVOFNWSTYSMS-UHFFFAOYSA-N
Compound name
4-octoxy-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

310.1086 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11588 169.4
[M+Na]+ 333.09782 172.8
[M-H]- 309.10132 165.8
[M+NH4]+ 328.14242 182.5
[M+K]+ 349.07176 171.1
[M+H-H2O]+ 293.10586 163.7
[M+HCOO]- 355.10680 180.6
[M+CH3COO]- 369.12245 196.9
[M+Na-2H]- 331.08327 167.6
[M]+ 310.10805 176.0
[M]- 310.10915 176.0
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

patents stripe