CID 2783

Clenbuterol

Structural Information

Molecular Formula

C₁₂H₁₈Cl₂N₂O

SMILES

CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O

InChI

InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

InChIKey

STJMRWALKKWQGH-UHFFFAOYSA-N

Compound name

1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1567
References: 26395
Patents: 276.07962 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]+	277.08690	163.2
[M+Na]+	299.06884	171.2
[M-H]-	275.07234	164.8
[M+NH4]+	294.11344	180.0
[M+K]+	315.04278	165.4
[M+H-H2O]+	259.07688	159.5
[M+HCOO]-	321.07782	174.7
[M+CH3COO]-	335.09347	201.4
[M+Na-2H]-	297.05429	164.7
[M]+	276.07907	164.3
[M]-	276.08017	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe