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

566
Patents

344.23853 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.245806 188.5
[M+Na]+ 367.227748 191.7
[M-H]- 343.231254 186.8
[M+NH4]+ 362.272353 202.6
[M+K]+ 383.201688 186.3
[M+H-H2O]+ 327.235790 181.7
[M+HCOO]- 389.236731 202.7
[M+CH3COO]- 403.252381 211.4
[M+Na-2H]- 365.213196 186.5
[M]+ 344.23798142 197.6
[M]- 344.23907858 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

literature stripe

Patent stripe

patents stripe