CID 3995

Mabuterol

Structural Information

Molecular Formula

C₁₃H₁₈ClF₃N₂O

SMILES

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

InChI

InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3

InChIKey

JSJCTEKTBOKRST-UHFFFAOYSA-N

Compound name

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 66
References: 6140
Patents: 310.106 Da
Monoisotopic Mass: 2.5
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]+	311.11328	167.9
[M+Na]+	333.09522	175.8
[M-H]-	309.09872	166.2
[M+NH4]+	328.13982	182.8
[M+K]+	349.06916	170.4
[M+H-H2O]+	293.10326	160.8
[M+HCOO]-	355.10420	179.4
[M+CH3COO]-	369.11985	208.1
[M+Na-2H]-	331.08067	169.0
[M]+	310.10545	164.1
[M]-	310.10655	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe