CID 4636

Oxymetazoline

Structural Information

Molecular Formula
C16H24N2O
SMILES
CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C
InChI
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
InChIKey
WYWIFABBXFUGLM-UHFFFAOYSA-N
Compound name
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

886
References

25308
Patents

260.18887 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.196146 165.4
[M+Na]+ 283.178088 173.4
[M-H]- 259.181594 167.4
[M+NH4]+ 278.222693 181.0
[M+K]+ 299.152028 168.5
[M+H-H2O]+ 243.186130 158.5
[M+HCOO]- 305.187071 181.4
[M+CH3COO]- 319.202721 194.9
[M+Na-2H]- 281.163536 165.9
[M]+ 260.18832142 164.4
[M]- 260.18941858 164.4
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

patents stripe