CID 217240

38338-96-4

Structural Information

Molecular Formula

C₁₂H₁₈BrClN₂O

SMILES

CCN(CC)CC(C1=CC(=C(C(=C1)Br)N)Cl)O

InChI

InChI=1S/C12H18BrClN2O/c1-3-16(4-2)7-11(17)8-5-9(13)12(15)10(14)6-8/h5-6,11,17H,3-4,7,15H2,1-2H3

InChIKey

JLTWGRIDXGUBNF-UHFFFAOYSA-N

Compound name

1-(4-amino-3-bromo-5-chlorophenyl)-2-(diethylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 320.0291 Da
Monoisotopic Mass: 2.5
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]+	321.036376	166.1
[M+Na]+	343.018318	176.4
[M-H]-	319.021824	171.6
[M+NH4]+	338.062923	184.5
[M+K]+	358.992258	163.0
[M+H-H2O]+	303.026360	165.1
[M+HCOO]-	365.027301	182.0
[M+CH3COO]-	379.042951	209.2
[M+Na-2H]-	341.003766	167.9
[M]+	320.02855142	185.9
[M]-	320.02964858	185.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe