CID 5606

Tulobuterol

Structural Information

Molecular Formula

C₁₂H₁₈ClNO

SMILES

CC(C)(C)NCC(C1=CC=CC=C1Cl)O

InChI

InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

InChIKey

YREYLAVBNPACJM-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 173
References: 12314
Patents: 227.1077 Da
Monoisotopic Mass: 2.3
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]+	228.114976	152.0
[M+Na]+	250.096918	158.9
[M-H]-	226.100424	154.2
[M+NH4]+	245.141523	170.5
[M+K]+	266.070858	154.7
[M+H-H2O]+	210.104960	147.4
[M+HCOO]-	272.105901	168.3
[M+CH3COO]-	286.121551	190.1
[M+Na-2H]-	248.082366	156.7
[M]+	227.10715142	153.1
[M]-	227.10824858	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe