CID 15341409

Schembl8824452

Structural Information

Molecular Formula
C18H17F3N4O2
SMILES
CC1=CC(=CC(=C1OCCCC2=NN=CC=C2)C)C3=NOC(=N3)C(F)(F)F
InChI
InChI=1S/C18H17F3N4O2/c1-11-9-13(16-23-17(27-25-16)18(19,20)21)10-12(2)15(11)26-8-4-6-14-5-3-7-22-24-14/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKey
XKLJJCDWRWXLBE-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

378.13037 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13765 188.6
[M+Na]+ 401.11959 198.8
[M-H]- 377.12309 190.6
[M+NH4]+ 396.16419 195.5
[M+K]+ 417.09353 193.5
[M+H-H2O]+ 361.12763 174.9
[M+HCOO]- 423.12857 202.6
[M+CH3COO]- 437.14422 217.0
[M+Na-2H]- 399.10504 190.3
[M]+ 378.12982 190.2
[M]- 378.13092 190.2
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

patents stripe