CID 7139321

26398-84-5

Structural Information

Molecular Formula

C₈H₈Cl₃NO

SMILES

C1=C(C=C(C(=C1Cl)OCCN)Cl)Cl

InChI

InChI=1S/C8H8Cl3NO/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4H,1-2,12H2

InChIKey

SUSCJRQKCYABMX-UHFFFAOYSA-N

Compound name

2-(2,4,6-trichlorophenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 238.96715 Da
Monoisotopic Mass: 3.1
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]+	239.97443	145.4
[M+Na]+	261.95637	156.0
[M-H]-	237.95987	147.2
[M+NH4]+	257.00097	164.3
[M+K]+	277.93031	150.1
[M+H-H2O]+	221.96441	142.5
[M+HCOO]-	283.96535	155.6
[M+CH3COO]-	297.98100	191.9
[M+Na-2H]-	259.94182	148.7
[M]+	238.96660	148.7
[M]-	238.96770	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe