CID 206599

Trichloroacetylcholine chloride

Structural Information

Molecular Formula

C₇H₁₃Cl₃NO₂

SMILES

C[N+](C)(C)CCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3/q+1

InChIKey

UNNDXLLYHNVCNA-UHFFFAOYSA-N

Compound name

trimethyl-[2-(2,2,2-trichloroacetyl)oxyethyl]azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 248.00119 Da
Monoisotopic Mass: 2.1
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]+	249.00847	146.8
[M+Na]+	270.99041	154.7
[M-H]-	246.99391	147.3
[M+NH4]+	266.03501	165.8
[M+K]+	286.96435	146.4
[M+H-H2O]+	230.99845	147.8
[M+HCOO]-	292.99939	154.0
[M+CH3COO]-	307.01504	188.2
[M+Na-2H]-	268.97586	154.3
[M]+	248.00064	150.5
[M]-	248.00174	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe