CID 240078

Dodecyl trichloroacetate

Structural Information

Molecular Formula

C₁₄H₂₅Cl₃O₂

SMILES

CCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H25Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13(18)14(15,16)17/h2-12H2,1H3

InChIKey

LFBVFMYQESVNJY-UHFFFAOYSA-N

Compound name

dodecyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 330.092 Da
Monoisotopic Mass: 7.4
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]+	331.09928	176.6
[M+Na]+	353.08122	182.4
[M-H]-	329.08472	174.5
[M+NH4]+	348.12582	192.3
[M+K]+	369.05516	176.2
[M+H-H2O]+	313.08926	173.5
[M+HCOO]-	375.09020	181.3
[M+CH3COO]-	389.10585	207.1
[M+Na-2H]-	351.06667	176.9
[M]+	330.09145	184.2
[M]-	330.09255	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe