CID 3027547

Cimbuterol

Structural Information

Molecular Formula

C₁₃H₁₉N₃O

SMILES

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

InChI

InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3

InChIKey

YKKQAXQGZIBJFS-UHFFFAOYSA-N

Compound name

2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 39
Patents: 233.15282 Da
Monoisotopic Mass: 1.2
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]+	234.16010	161.8
[M+Na]+	256.14204	169.1
[M-H]-	232.14554	163.3
[M+NH4]+	251.18664	176.7
[M+K]+	272.11598	166.3
[M+H-H2O]+	216.15008	149.3
[M+HCOO]-	278.15102	179.0
[M+CH3COO]-	292.16667	207.1
[M+Na-2H]-	254.12749	164.0
[M]+	233.15227	154.5
[M]-	233.15337	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe