CID 71254

Flerobuterol

Structural Information

Molecular Formula

C₁₂H₁₈FNO

SMILES

CC(C)(C)NCC(C1=CC=CC=C1F)O

InChI

InChI=1S/C12H18FNO/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

XTJMTDZHCLBKFU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 547
Patents: 211.13724 Da
Monoisotopic Mass: 1.7
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]+	212.144516	148.4
[M+Na]+	234.126458	154.5
[M-H]-	210.129964	149.3
[M+NH4]+	229.171063	166.5
[M+K]+	250.100398	151.9
[M+H-H2O]+	194.134500	142.0
[M+HCOO]-	256.135441	168.1
[M+CH3COO]-	270.151091	189.0
[M+Na-2H]-	232.111906	152.9
[M]+	211.13669142	146.2
[M]-	211.13778858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe