CID 260525

40172-06-3

Structural Information

Molecular Formula

C₉H₁₁Cl₂NO

SMILES

C1=CC(=C(C=C1CNCCO)Cl)Cl

InChI

InChI=1S/C9H11Cl2NO/c10-8-2-1-7(5-9(8)11)6-12-3-4-13/h1-2,5,12-13H,3-4,6H2

InChIKey

VIYIYSBQARQLCC-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorophenyl)methylamino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 219.02177 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]+	220.02905	143.4
[M+Na]+	242.01099	152.5
[M-H]-	218.01449	145.2
[M+NH4]+	237.05559	162.7
[M+K]+	257.98493	146.7
[M+H-H2O]+	202.01903	139.7
[M+HCOO]-	264.01997	158.1
[M+CH3COO]-	278.03562	186.4
[M+Na-2H]-	239.99644	148.7
[M]+	219.02122	145.9
[M]-	219.02232	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe