CID 15341412

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

Structural Information

Molecular Formula
C20H19F5N4O2
SMILES
CC1=CC(=CC(=C1OCCCC2=NN=C(C=C2)C(C)(F)F)C)C3=NOC(=N3)C(F)(F)F
InChI
InChI=1S/C20H19F5N4O2/c1-11-9-13(17-26-18(31-29-17)20(23,24)25)10-12(2)16(11)30-8-4-5-14-6-7-15(28-27-14)19(3,21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKey
OFRVBWFBQMAFHN-UHFFFAOYSA-N
Compound name
3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.14282 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.15010 204.6
[M+Na]+ 465.13204 215.2
[M-H]- 441.13554 204.5
[M+NH4]+ 460.17664 209.2
[M+K]+ 481.10598 209.2
[M+H-H2O]+ 425.14008 189.6
[M+HCOO]- 487.14102 214.1
[M+CH3COO]- 501.15667 229.9
[M+Na-2H]- 463.11749 204.5
[M]+ 442.14227 204.4
[M]- 442.14337 204.4
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.