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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.19106 169.0
[M+Na]+ 299.17300 176.2
[M-H]- 275.17650 169.5
[M+NH4]+ 294.21760 182.9
[M+K]+ 315.14694 171.0
[M+H-H2O]+ 259.18104 162.1
[M+HCOO]- 321.18198 183.6
[M+CH3COO]- 335.19763 195.3
[M+Na-2H]- 297.15845 169.1
[M]+ 276.18323 167.5
[M]- 276.18433 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.