CID 480018

S-ethyl dodecanethioate

Structural Information

Molecular Formula
C14H28OS
SMILES
CCCCCCCCCCCC(=O)SCC
InChI
InChI=1S/C14H28OS/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
InChIKey
YWSJXUZHMJMYKL-UHFFFAOYSA-N
Compound name
S-ethyl dodecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

244.18608 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.19336 162.7
[M+Na]+ 267.17530 166.7
[M-H]- 243.17880 161.8
[M+NH4]+ 262.21990 180.9
[M+K]+ 283.14924 163.7
[M+H-H2O]+ 227.18334 156.5
[M+HCOO]- 289.18428 177.8
[M+CH3COO]- 303.19993 196.4
[M+Na-2H]- 265.16075 161.0
[M]+ 244.18553 169.1
[M]- 244.18663 169.1
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