CID 536360

Hexadecanoic acid, 2,2,2-trifluoroethyl ester

Structural Information

Molecular Formula
C18H33F3O2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(F)(F)F
InChI
InChI=1S/C18H33F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)23-16-18(19,20)21/h2-16H2,1H3
InChIKey
COZIUYRFYCGXCL-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

338.24326 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25054 187.4
[M+Na]+ 361.23248 190.4
[M-H]- 337.23598 181.6
[M+NH4]+ 356.27708 201.1
[M+K]+ 377.20642 186.9
[M+H-H2O]+ 321.24052 178.3
[M+HCOO]- 383.24146 202.2
[M+CH3COO]- 397.25711 214.2
[M+Na-2H]- 359.21793 185.7
[M]+ 338.24271 190.4
[M]- 338.24381 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe