CID 6455040

Hexadecadienyl sulfate (1:1), 2-(diethylamino)ethanol salt

Structural Information

Molecular Formula
C16H30O4S
SMILES
CCCCCCCCCCCC/C=C/C=C/OS(=O)(=O)O
InChI
InChI=1S/C16H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h13-16H,2-12H2,1H3,(H,17,18,19)/b14-13+,16-15+
InChIKey
GJURSNKOETUUQO-ZBMVRHCNSA-N
Compound name
[(1E,3E)-hexadeca-1,3-dienyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1865 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19378 178.9
[M+Na]+ 341.17572 182.7
[M-H]- 317.17922 176.2
[M+NH4]+ 336.22032 193.2
[M+K]+ 357.14966 177.6
[M+H-H2O]+ 301.18376 172.6
[M+HCOO]- 363.18470 192.7
[M+CH3COO]- 377.20035 201.9
[M+Na-2H]- 339.16117 178.1
[M]+ 318.18595 186.4
[M]- 318.18705 186.4
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.