CID 5271687

5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)-6-(trifluoromethyl)phenoxy]pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C19H20ClF3N2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)C(F)(F)F
InChI
InChI=1S/C19H20ClF3N2O3/c1-12-9-14(28-25-12)5-3-2-4-7-26-17-15(19(21,22)23)10-13(11-16(17)20)18-24-6-8-27-18/h9-11H,2-8H2,1H3
InChIKey
LFPVATJSCHBPID-UHFFFAOYSA-N
Compound name
5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-(trifluoromethyl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

416.11145 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11873 195.2
[M+Na]+ 439.10067 204.4
[M-H]- 415.10417 200.0
[M+NH4]+ 434.14527 204.8
[M+K]+ 455.07461 200.3
[M+H-H2O]+ 399.10871 184.6
[M+HCOO]- 461.10965 205.8
[M+CH3COO]- 475.12530 220.5
[M+Na-2H]- 437.08612 193.4
[M]+ 416.11090 199.9
[M]- 416.11200 199.9
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