CID 107084

Sodium 2-hydroxy-3-[(6-methylheptyl)oxy]propane-1-sulfonate

Structural Information

Molecular Formula
C11H24O5S
SMILES
CC(C)CCCCCOCC(CS(=O)(=O)O)O
InChI
InChI=1S/C11H24O5S/c1-10(2)6-4-3-5-7-16-8-11(12)9-17(13,14)15/h10-12H,3-9H2,1-2H3,(H,13,14,15)
InChIKey
GZLGIXOAWPRHOE-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(6-methylheptoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13443 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14171 162.6
[M+Na]+ 291.12365 166.5
[M-H]- 267.12715 159.2
[M+NH4]+ 286.16825 177.8
[M+K]+ 307.09759 164.5
[M+H-H2O]+ 251.13169 157.1
[M+HCOO]- 313.13263 174.2
[M+CH3COO]- 327.14828 191.1
[M+Na-2H]- 289.10910 161.6
[M]+ 268.13388 168.0
[M]- 268.13498 168.0
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

No patent data available for this compound.