CID 15954667

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

Structural Information

Molecular Formula
C18H16F4N4O2
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)(F)F)C)OCCCC3=NN=C(C=C3)F
InChI
InChI=1S/C18H16F4N4O2/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/h5-6,8-9H,3-4,7H2,1-2H3
InChIKey
MIVZDDXNGUHRTQ-UHFFFAOYSA-N
Compound name
3-[4-[3-(6-fluoropyridazin-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

396.12094 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12822 192.1
[M+Na]+ 419.11016 203.4
[M-H]- 395.11366 193.2
[M+NH4]+ 414.15476 198.6
[M+K]+ 435.08410 197.6
[M+H-H2O]+ 379.11820 177.7
[M+HCOO]- 441.11914 205.1
[M+CH3COO]- 455.13479 220.9
[M+Na-2H]- 417.09561 192.5
[M]+ 396.12039 193.1
[M]- 396.12149 193.1
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.