CID 522536

Hexadecyl trichloroacetate

Structural Information

Molecular Formula
C18H33Cl3O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C18H33Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17(22)18(19,20)21/h2-16H2,1H3
InChIKey
CCFJXGUHYQBXDT-UHFFFAOYSA-N
Compound name
hexadecyl 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.1546 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16188 194.4
[M+Na]+ 409.14382 198.7
[M-H]- 385.14732 191.5
[M+NH4]+ 404.18842 208.0
[M+K]+ 425.11776 191.4
[M+H-H2O]+ 369.15186 190.4
[M+HCOO]- 431.15280 197.8
[M+CH3COO]- 445.16845 218.3
[M+Na-2H]- 407.12927 192.6
[M]+ 386.15405 203.5
[M]- 386.15515 203.5
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