CID 515993

Chembl328858

Structural Information

Molecular Formula
C22H22F3NO2
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C22H22F3NO2/c1-14-11-18(17-6-8-19(9-7-17)22(23,24)25)12-15(2)21(14)27-10-4-5-20-13-16(3)26-28-20/h6-9,11-13H,4-5,10H2,1-3H3
InChIKey
NYQZJEZTGLYDSP-UHFFFAOYSA-N
Compound name
5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

389.16028 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16756 193.3
[M+Na]+ 412.14950 202.9
[M-H]- 388.15300 199.2
[M+NH4]+ 407.19410 204.4
[M+K]+ 428.12344 197.8
[M+H-H2O]+ 372.15754 181.8
[M+HCOO]- 434.15848 210.3
[M+CH3COO]- 448.17413 221.9
[M+Na-2H]- 410.13495 192.7
[M]+ 389.15973 195.4
[M]- 389.16083 195.4
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

No patent data available for this compound.