CID 480019

S-ethyl octadecanethioate

Structural Information

Molecular Formula
C20H40OS
SMILES
CCCCCCCCCCCCCCCCCC(=O)SCC
InChI
InChI=1S/C20H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
InChIKey
ZAPMDSBHBDXJPX-UHFFFAOYSA-N
Compound name
S-ethyl octadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

328.28 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.28728 188.8
[M+Na]+ 351.26922 190.2
[M-H]- 327.27272 186.6
[M+NH4]+ 346.31382 203.6
[M+K]+ 367.24316 185.6
[M+H-H2O]+ 311.27726 181.4
[M+HCOO]- 373.27820 202.0
[M+CH3COO]- 387.29385 214.2
[M+Na-2H]- 349.25467 184.1
[M]+ 328.27945 197.4
[M]- 328.28055 197.4
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