CID 444

Bupropion

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

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

InChI

InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

InChIKey

SNPPWIUOZRMYNY-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 4930
References: 54436
Patents: 239.1077 Da
Monoisotopic Mass: 3.2
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]+	240.114976	154.5
[M+Na]+	262.096918	161.4
[M-H]-	238.100424	158.1
[M+NH4]+	257.141523	173.1
[M+K]+	278.070858	157.8
[M+H-H2O]+	222.104960	149.7
[M+HCOO]-	284.105901	171.2
[M+CH3COO]-	298.121551	195.7
[M+Na-2H]-	260.082366	158.0
[M]+	239.10715142	156.6
[M]-	239.10824858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe