CID 59753235

51154-39-3

Structural Information

Molecular Formula
C19H36O3S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCOS(=O)(=O)C
InChI
InChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
InChIKey
JJFLSSAGKSQEHW-NQLNTKRDSA-N
Compound name
[(9Z,12Z)-octadeca-9,12-dienyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

563
Patents

344.23853 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24581 188.5
[M+Na]+ 367.22775 191.7
[M-H]- 343.23125 186.8
[M+NH4]+ 362.27235 202.6
[M+K]+ 383.20169 186.3
[M+H-H2O]+ 327.23579 181.7
[M+HCOO]- 389.23673 202.7
[M+CH3COO]- 403.25238 211.4
[M+Na-2H]- 365.21320 186.5
[M]+ 344.23798 197.6
[M]- 344.23908 197.6
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.