CID 15954645

3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-2,6-dimethyl-phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C20H21F3N4O2
SMILES
CCC1=NN=C(C=C1)CCCOC2=CC(=C(C(=C2)C)C3=NOC(=N3)C(F)(F)F)C
InChI
InChI=1S/C20H21F3N4O2/c1-4-14-7-8-15(26-25-14)6-5-9-28-16-10-12(2)17(13(3)11-16)18-24-19(29-27-18)20(21,22)23/h7-8,10-11H,4-6,9H2,1-3H3
InChIKey
IXWHNRRKXWLLGF-UHFFFAOYSA-N
Compound name
3-[4-[3-(6-ethylpyridazin-3-yl)propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.16165 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16893 198.4
[M+Na]+ 429.15087 208.7
[M-H]- 405.15437 200.5
[M+NH4]+ 424.19547 204.5
[M+K]+ 445.12481 202.9
[M+H-H2O]+ 389.15891 184.6
[M+HCOO]- 451.15985 211.8
[M+CH3COO]- 465.17550 224.1
[M+Na-2H]- 427.13632 198.3
[M]+ 406.16110 201.1
[M]- 406.16220 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.