CID 3842173

67747-01-7

Structural Information

Molecular Formula

C₁₁H₁₄Cl₃NO

SMILES

CCCNCCOC1=C(C=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3

InChIKey

CLFQSOIBYICELN-UHFFFAOYSA-N

Compound name

N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 281.0141 Da
Monoisotopic Mass: 4.2
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]+	282.02138	158.6
[M+Na]+	304.00332	168.0
[M-H]-	280.00682	160.4
[M+NH4]+	299.04792	176.2
[M+K]+	319.97726	161.7
[M+H-H2O]+	264.01136	155.0
[M+HCOO]-	326.01230	168.4
[M+CH3COO]-	340.02795	201.1
[M+Na-2H]-	301.98877	161.4
[M]+	281.01355	163.9
[M]-	281.01465	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe