CID 15954668

3-[4-[(e)-3-(6-chloropyridazin-3-yl)prop-1-enoxy]-2,6-dimethyl-phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C18H14ClF3N4O2
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)(F)F)C)O/C=C/CC3=NN=C(C=C3)Cl
InChI
InChI=1S/C18H14ClF3N4O2/c1-10-8-13(27-7-3-4-12-5-6-14(19)25-24-12)9-11(2)15(10)16-23-17(28-26-16)18(20,21)22/h3,5-9H,4H2,1-2H3/b7-3+
InChIKey
BHPAKNQUEDFVSY-XVNBXDOJSA-N
Compound name
3-[4-[(E)-3-(6-chloropyridazin-3-yl)prop-1-enoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.07574 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08302 194.0
[M+Na]+ 433.06496 206.1
[M-H]- 409.06846 196.1
[M+NH4]+ 428.10956 200.8
[M+K]+ 449.03890 198.9
[M+H-H2O]+ 393.07300 180.4
[M+HCOO]- 455.07394 203.5
[M+CH3COO]- 469.08959 220.4
[M+Na-2H]- 431.05041 194.4
[M]+ 410.07519 197.3
[M]- 410.07629 197.3
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.