CID 3085764

9-octadecenoic acid (9z)-, 2-[(2-hydroxyethyl)thio]ethyl ester

Structural Information

Molecular Formula
C22H42O3S
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCCSCCO
InChI
InChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)25-19-21-26-20-18-23/h9-10,23H,2-8,11-21H2,1H3
InChIKey
ZPPAZDWGCQOHEM-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylsulfanyl)ethyl octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.28546 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.29274 202.5
[M+Na]+ 409.27468 207.9
[M+NH4]+ 404.31928 206.7
[M+K]+ 425.24862 197.8
[M-H]- 385.27818 199.8
[M+Na-2H]- 407.26013 200.2
[M]+ 386.28491 202.5
[M]- 386.28601 202.5
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.