CID 18542939

38949-70-1

Structural Information

Molecular Formula

C₈H₉Cl₂NO

SMILES

C1=CC(=C(C=C1OCCN)Cl)Cl

InChI

InChI=1S/C8H9Cl2NO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,3-4,11H2

InChIKey

RXPLSUNVXZROEH-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 205.00612 Da
Monoisotopic Mass: 2.3
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]+	206.01340	139.1
[M+Na]+	227.99534	149.1
[M-H]-	203.99884	141.9
[M+NH4]+	223.03994	159.3
[M+K]+	243.96928	144.0
[M+H-H2O]+	188.00338	135.3
[M+HCOO]-	250.00432	154.9
[M+CH3COO]-	264.01997	185.3
[M+Na-2H]-	225.98079	144.3
[M]+	205.00557	142.1
[M]-	205.00667	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe