CID 15954662

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

Structural Information

Molecular Formula
C19H20F2N4O2S
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)F)C)OCCCC3=NN=C(C=C3)SC
InChI
InChI=1S/C19H20F2N4O2S/c1-11-9-14(26-8-4-5-13-6-7-15(28-3)24-23-13)10-12(2)16(11)18-22-19(17(20)21)27-25-18/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKey
CBBHHBHPBUGVKE-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-[2,6-dimethyl-4-[3-(6-methylsulfanylpyridazin-3-yl)propoxy]phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1275 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13478 193.7
[M+Na]+ 429.11672 204.3
[M-H]- 405.12022 197.4
[M+NH4]+ 424.16132 200.7
[M+K]+ 445.09066 198.6
[M+H-H2O]+ 389.12476 181.7
[M+HCOO]- 451.12570 204.9
[M+CH3COO]- 465.14135 222.9
[M+Na-2H]- 427.10217 190.3
[M]+ 406.12695 199.7
[M]- 406.12805 199.7
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.