CID 108531

61048-75-7

Structural Information

Molecular Formula
C9H20O5S
SMILES
CC(C)CC(C)OCC(CS(=O)(=O)O)O
InChI
InChI=1S/C9H20O5S/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)
InChIKey
GEEVSRUOEMMSBH-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

240.10315 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.11043 153.3
[M+Na]+ 263.09237 157.8
[M-H]- 239.09587 150.4
[M+NH4]+ 258.13697 169.6
[M+K]+ 279.06631 156.9
[M+H-H2O]+ 223.10041 148.4
[M+HCOO]- 285.10135 164.6
[M+CH3COO]- 299.11700 186.1
[M+Na-2H]- 261.07782 152.3
[M]+ 240.10260 157.4
[M]- 240.10370 157.4
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.