CID 54457465

Salbutamol acetate

Structural Information

Molecular Formula

C₁₅H₂₃NO₄

SMILES

CC(=O)OCC1=C(C=CC(=C1)C(CNC(C)(C)C)O)O

InChI

InChI=1S/C15H23NO4/c1-10(17)20-9-12-7-11(5-6-13(12)18)14(19)8-16-15(2,3)4/h5-7,14,16,18-19H,8-9H2,1-4H3

InChIKey

WZFWQUNNFLNQDS-UHFFFAOYSA-N

Compound name

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 281.16272 Da
Monoisotopic Mass: 1.0
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]+	282.169996	167.1
[M+Na]+	304.151938	172.1
[M-H]-	280.155444	167.9
[M+NH4]+	299.196543	181.7
[M+K]+	320.125878	170.3
[M+H-H2O]+	264.159980	161.1
[M+HCOO]-	326.160921	185.2
[M+CH3COO]-	340.176571	199.9
[M+Na-2H]-	302.137386	168.6
[M]+	281.16217142	168.6
[M]-	281.16326858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe