CID 515997

Chembl320168

Structural Information

Molecular Formula
C21H22FNO2
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC(=CC=C3)F
InChI
InChI=1S/C21H22FNO2/c1-14-10-18(17-6-4-7-19(22)13-17)11-15(2)21(14)24-9-5-8-20-12-16(3)23-25-20/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKey
JZOMCWIDFPUMDU-UHFFFAOYSA-N
Compound name
5-[3-[4-(3-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

339.16345 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17073 181.8
[M+Na]+ 362.15267 191.3
[M-H]- 338.15617 190.3
[M+NH4]+ 357.19727 194.9
[M+K]+ 378.12661 186.8
[M+H-H2O]+ 322.16071 171.8
[M+HCOO]- 384.16165 203.0
[M+CH3COO]- 398.17730 213.7
[M+Na-2H]- 360.13812 182.0
[M]+ 339.16290 186.3
[M]- 339.16400 186.3
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.