CID 118753143

Oxymetazoline metabolite m3

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₂

SMILES

CC1=CC(=C(C(=C1CC2=NC=CN2)C)O)C(C)(C)CO

InChI

InChI=1S/C16H22N2O2/c1-10-7-13(16(3,4)9-19)15(20)11(2)12(10)8-14-17-5-6-18-14/h5-7,19-20H,8-9H2,1-4H3,(H,17,18)

InChIKey

GTYONBALMIDUDK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.16812 Da
Monoisotopic Mass: 2.8
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]+	275.175396	167.5
[M+Na]+	297.157338	175.8
[M-H]-	273.160844	168.4
[M+NH4]+	292.201943	181.6
[M+K]+	313.131278	170.4
[M+H-H2O]+	257.165380	160.6
[M+HCOO]-	319.166321	183.6
[M+CH3COO]-	333.181971	195.0
[M+Na-2H]-	295.142786	168.6
[M]+	274.16757142	167.5
[M]-	274.16866858	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.