CID 3024111

Phenylephrone

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CNCC(=O)C1=CC(=CC=C1)O

InChI

InChI=1S/C9H11NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,10-11H,6H2,1H3

InChIKey

BDLRAEZKFVYJPW-UHFFFAOYSA-N

Compound name

1-(3-hydroxyphenyl)-2-(methylamino)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 71
Patents: 165.07898 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]+	166.08626	134.4
[M+Na]+	188.06820	145.7
[M+NH4]+	183.11280	142.3
[M+K]+	204.04214	140.3
[M-H]-	164.07170	136.2
[M+Na-2H]-	186.05365	140.7
[M]+	165.07843	136.3
[M]-	165.07953	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe