CID 13627350

Sodium c-(2-ethylhexyl) 2-sulphosuccinate

Structural Information

Molecular Formula
C12H22O7S
SMILES
CCCCC(CC)COC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H22O7S/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18)
InChIKey
XFSMEWPSXDHRNU-UHFFFAOYSA-N
Compound name
4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2226
Patents

310.1086 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11588 168.9
[M+Na]+ 333.09782 172.1
[M-H]- 309.10132 165.4
[M+NH4]+ 328.14242 181.9
[M+K]+ 349.07176 171.0
[M+H-H2O]+ 293.10586 163.3
[M+HCOO]- 355.10680 179.0
[M+CH3COO]- 369.12245 197.8
[M+Na-2H]- 331.08327 166.1
[M]+ 310.10805 174.8
[M]- 310.10915 174.8
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