CID 15954678

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

Structural Information

Molecular Formula
C20H21F3N4O3
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)(F)F)C)OCCCC3=NN=C(C=C3)COC
InChI
InChI=1S/C20H21F3N4O3/c1-12-9-16(29-8-4-5-14-6-7-15(11-28-3)26-25-14)10-13(2)17(12)18-24-19(30-27-18)20(21,22)23/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKey
DVDNLFJLXDHFSD-UHFFFAOYSA-N
Compound name
3-[4-[3-[6-(methoxymethyl)pyridazin-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

422.1566 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16388 201.0
[M+Na]+ 445.14582 211.0
[M-H]- 421.14932 203.1
[M+NH4]+ 440.19042 206.3
[M+K]+ 461.11976 206.0
[M+H-H2O]+ 405.15386 187.0
[M+HCOO]- 467.15480 214.5
[M+CH3COO]- 481.17045 226.1
[M+Na-2H]- 443.13127 201.1
[M]+ 422.15605 205.0
[M]- 422.15715 205.0
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.