CID 118753142

Oxymetazoline metabolite m1

Structural Information

Molecular Formula

C₁₆H₂₄N₂O₂

SMILES

CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)CO

InChI

InChI=1S/C16H24N2O2/c1-10-7-13(16(3,4)9-19)15(20)11(2)12(10)8-14-17-5-6-18-14/h7,19-20H,5-6,8-9H2,1-4H3,(H,17,18)

InChIKey

CVRZLTUKNRORBG-UHFFFAOYSA-N

Compound name

3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-6-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.18378 Da
Monoisotopic Mass: 1.6
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]+	277.191056	169.0
[M+Na]+	299.172998	176.2
[M-H]-	275.176504	169.5
[M+NH4]+	294.217603	182.9
[M+K]+	315.146938	171.0
[M+H-H2O]+	259.181040	162.1
[M+HCOO]-	321.181981	183.6
[M+CH3COO]-	335.197631	195.3
[M+Na-2H]-	297.158446	169.1
[M]+	276.18323142	167.5
[M]-	276.18432858	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.