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 189.8
[M+Na]+ 363.23282 191.9
[M-H]- 339.23632 187.8
[M+NH4]+ 358.27742 204.1
[M+K]+ 379.20676 186.6
[M+H-H2O]+ 323.24086 182.5
[M+HCOO]- 385.24180 203.7
[M+CH3COO]- 399.25745 213.0
[M+Na-2H]- 361.21827 185.3
[M]+ 340.24305 198.4
[M]- 340.24415 198.4
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