CID 446

Hydroxybupropion

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO

InChI

InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3

InChIKey

AKOAEVOSDHIVFX-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 44
References: 1728
Patents: 255.1026 Da
Monoisotopic Mass: 2.2
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]+	256.10988	158.4
[M+Na]+	278.09182	169.0
[M+NH4]+	273.13642	165.5
[M+K]+	294.06576	163.8
[M-H]-	254.09532	159.1
[M+Na-2H]-	276.07727	163.2
[M]+	255.10205	160.3
[M]-	255.10315	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe