CID 249541

Hexyl trichloroacetate

Structural Information

Molecular Formula

C₈H₁₃Cl₃O₂

SMILES

CCCCCCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C8H13Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3

InChIKey

UJGLOWVVUOBEJU-UHFFFAOYSA-N

Compound name

hexyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 245.99811 Da
Monoisotopic Mass: 4.3
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]+	247.00539	149.4
[M+Na]+	268.98733	157.5
[M-H]-	244.99083	148.2
[M+NH4]+	264.03193	168.3
[M+K]+	284.96127	152.9
[M+H-H2O]+	228.99537	147.5
[M+HCOO]-	290.99631	155.9
[M+CH3COO]-	305.01196	190.1
[M+Na-2H]-	266.97278	152.8
[M]+	245.99756	154.7
[M]-	245.99866	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe