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]+ 235.09986 152.7
[M+Na]+ 257.08180 157.8
[M-H]- 233.08530 149.9
[M+NH4]+ 252.12640 169.4
[M+K]+ 273.05574 154.9
[M+H-H2O]+ 217.08984 148.1
[M+HCOO]- 279.09078 163.8
[M+CH3COO]- 293.10643 183.9
[M+Na-2H]- 255.06725 151.0
[M]+ 234.09203 154.1
[M]- 234.09313 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.