CID 11601134

Salbutamon

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

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

InChI

InChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,14-16H,7-8H2,1-3H3

InChIKey

WHJAFZHZZCVHJI-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 237.13649 Da
Monoisotopic Mass: 1.3
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]+	238.14377	155.4
[M+Na]+	260.12571	164.9
[M+NH4]+	255.17031	161.4
[M+K]+	276.09965	160.8
[M-H]-	236.12921	155.3
[M+Na-2H]-	258.11116	159.2
[M]+	237.13594	156.5
[M]-	237.13704	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe