CID 10046204

153168-30-0

Structural Information

Molecular Formula
C19H20F3N3O3
SMILES
CCC1=NOC(=C1)CCCOC2=C(C=C(C=C2C)C3=NOC(=N3)C(F)(F)F)C
InChI
InChI=1S/C19H20F3N3O3/c1-4-14-10-15(27-24-14)6-5-7-26-16-11(2)8-13(9-12(16)3)17-23-18(28-25-17)19(20,21)22/h8-10H,4-7H2,1-3H3
InChIKey
PBMPIGNEBFRWDQ-UHFFFAOYSA-N
Compound name
3-[4-[3-(3-ethyl-1,2-oxazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

395.1457 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.152976 190.5
[M+Na]+ 418.134918 201.9
[M-H]- 394.138424 195.5
[M+NH4]+ 413.179523 199.3
[M+K]+ 434.108858 198.8
[M+H-H2O]+ 378.142960 179.3
[M+HCOO]- 440.143901 207.3
[M+CH3COO]- 454.159551 220.4
[M+Na-2H]- 416.120366 190.0
[M]+ 395.14515142 196.8
[M]- 395.14624858 196.8
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