CID 6437031

2-mercaptoethyl linoleate

Structural Information

Molecular Formula
C20H36O2S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCS
InChI
InChI=1S/C20H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h6-7,9-10,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKey
OVTHRUQOYWQEJA-HZJYTTRNSA-N
Compound name
2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

340.2436 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.25088 190.8
[M+Na]+ 363.23282 197.7
[M+NH4]+ 358.27742 196.1
[M+K]+ 379.20676 187.1
[M-H]- 339.23632 189.1
[M+Na-2H]- 361.21827 189.9
[M]+ 340.24305 191.4
[M]- 340.24415 191.4
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

patents stripe