CID 515980

Chembl94474

Structural Information

Molecular Formula
C21H23NO2
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC=CC=C3
InChI
InChI=1S/C21H23NO2/c1-15-12-19(18-8-5-4-6-9-18)13-16(2)21(15)23-11-7-10-20-14-17(3)22-24-20/h4-6,8-9,12-14H,7,10-11H2,1-3H3
InChIKey
AZIPAVAEKCTJBC-UHFFFAOYSA-N
Compound name
5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.17288 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 178.5
[M+Na]+ 344.16210 187.0
[M-H]- 320.16560 188.0
[M+NH4]+ 339.20670 192.2
[M+K]+ 360.13604 183.0
[M+H-H2O]+ 304.17014 169.4
[M+HCOO]- 366.17108 200.8
[M+CH3COO]- 380.18673 209.9
[M+Na-2H]- 342.14755 180.1
[M]+ 321.17233 183.6
[M]- 321.17343 183.6
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.