CID 1684

Pleconaril

Structural Information

Molecular Formula
C18H18F3N3O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F
InChI
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChIKey
KQOXLKOJHVFTRN-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

212
References

10158
Patents

381.13004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13732 185.8
[M+Na]+ 404.11926 197.7
[M-H]- 380.12276 191.1
[M+NH4]+ 399.16386 195.2
[M+K]+ 420.09320 194.8
[M+H-H2O]+ 364.12730 174.9
[M+HCOO]- 426.12824 203.0
[M+CH3COO]- 440.14389 217.5
[M+Na-2H]- 402.10471 185.9
[M]+ 381.12949 191.8
[M]- 381.13059 191.8
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