CID 522534

Tetradecyl trichloroacetate

Structural Information

Molecular Formula

C₁₆H₂₉Cl₃O₂

SMILES

CCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C16H29Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15(20)16(17,18)19/h2-14H2,1H3

InChIKey

CAUJGQDJKZXWDE-UHFFFAOYSA-N

Compound name

tetradecyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 358.12332 Da
Monoisotopic Mass: 8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	359.13060	185.6
[M+Na]+	381.11254	190.6
[M-H]-	357.11604	183.0
[M+NH4]+	376.15714	200.2
[M+K]+	397.08648	183.9
[M+H-H2O]+	341.12058	182.0
[M+HCOO]-	403.12152	189.6
[M+CH3COO]-	417.13717	212.7
[M+Na-2H]-	379.09799	184.8
[M]+	358.12277	193.9
[M]-	358.12387	193.9

Literature stripe

literature stripe

Patent stripe

patents stripe