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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17540 167.5
[M+Na]+ 297.15734 175.8
[M-H]- 273.16084 168.4
[M+NH4]+ 292.20194 181.6
[M+K]+ 313.13128 170.4
[M+H-H2O]+ 257.16538 160.6
[M+HCOO]- 319.16632 183.6
[M+CH3COO]- 333.18197 195.0
[M+Na-2H]- 295.14279 168.6
[M]+ 274.16757 167.5
[M]- 274.16867 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.