CID 15954669

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

Structural Information

Molecular Formula
C18H17F2IN4O2
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)F)C)OCCCC3=NN=C(C=C3)I
InChI
InChI=1S/C18H17F2IN4O2/c1-10-8-13(26-7-3-4-12-5-6-14(21)24-23-12)9-11(2)15(10)17-22-18(16(19)20)27-25-17/h5-6,8-9,16H,3-4,7H2,1-2H3
InChIKey
VDKOADXAAFENEZ-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-[4-[3-(6-iodopyridazin-3-yl)propoxy]-2,6-dimethylphenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.03644 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.04372 190.1
[M+Na]+ 509.02566 193.0
[M-H]- 485.02916 186.1
[M+NH4]+ 504.07026 192.8
[M+K]+ 524.99960 193.8
[M+H-H2O]+ 469.03370 173.7
[M+HCOO]- 531.03464 201.0
[M+CH3COO]- 545.05029 225.4
[M+Na-2H]- 507.01111 178.7
[M]+ 486.03589 190.5
[M]- 486.03699 190.5
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.