CID 2083

Salbutamol

Structural Information

Molecular Formula

C₁₃H₂₁NO₃

SMILES

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

InChI

InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

InChIKey

NDAUXUAQIAJITI-UHFFFAOYSA-N

Compound name

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 12300
References: 120236
Patents: 239.15215 Da
Monoisotopic Mass: 0.3
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]+	240.159426	157.0
[M+Na]+	262.141368	162.4
[M-H]-	238.144874	156.6
[M+NH4]+	257.185973	172.7
[M+K]+	278.115308	159.5
[M+H-H2O]+	222.149410	151.6
[M+HCOO]-	284.150351	174.7
[M+CH3COO]-	298.166001	189.9
[M+Na-2H]-	260.126816	160.0
[M]+	239.15160142	155.8
[M]-	239.15269858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe