CID 8465

Isoproterenone

Structural Information

Molecular Formula

C₁₁H₁₅NO₃

SMILES

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

InChI

InChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3

InChIKey

BIQMIYWSZZTXEX-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 30
Patents: 209.1052 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]+	210.11248	146.3
[M+Na]+	232.09442	152.6
[M-H]-	208.09792	147.5
[M+NH4]+	227.13902	163.6
[M+K]+	248.06836	150.4
[M+H-H2O]+	192.10246	140.5
[M+HCOO]-	254.10340	167.0
[M+CH3COO]-	268.11905	186.6
[M+Na-2H]-	230.07987	148.8
[M]+	209.10465	145.5
[M]-	209.10575	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe