CID 74039871

Dtxsid50886876

Structural Information

Molecular Formula
C10H18O4S
SMILES
CC(=CCCC(=CC(O)S(=O)(=O)O)C)C
InChI
InChI=1S/C10H18O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14)
InChIKey
CQPKMASCNMFGFW-UHFFFAOYSA-N
Compound name
1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.09258 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.099856 152.7
[M+Na]+ 257.081798 157.8
[M-H]- 233.085304 149.9
[M+NH4]+ 252.126403 169.4
[M+K]+ 273.055738 154.9
[M+H-H2O]+ 217.089840 148.1
[M+HCOO]- 279.090781 163.8
[M+CH3COO]- 293.106431 183.9
[M+Na-2H]- 255.067246 151.0
[M]+ 234.09203142 154.1
[M]- 234.09312858 154.1
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.