CID 15954663

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

Structural Information

Molecular Formula
C18H16ClF3N4O2
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)(F)F)C)OCCCC3=NN=C(C=C3)Cl
InChI
InChI=1S/C18H16ClF3N4O2/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
VRRYNYZSEUNQNV-UHFFFAOYSA-N
Compound name
3-[4-[3-(6-chloropyridazin-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

412.0914 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09868 194.4
[M+Na]+ 435.08062 206.0
[M-H]- 411.08412 196.4
[M+NH4]+ 430.12522 201.0
[M+K]+ 451.05456 199.4
[M+H-H2O]+ 395.08866 180.7
[M+HCOO]- 457.08960 203.6
[M+CH3COO]- 471.10525 221.7
[M+Na-2H]- 433.06607 194.8
[M]+ 412.09085 198.4
[M]- 412.09195 198.4
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.