CID 378750

Nsc661906

Structural Information

Molecular Formula
C25H25F3N2O
SMILES
C1C2CC3CC1CC(C2)(C3)N4C(ON=C4C5=CC=CC=C5)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C25H25F3N2O/c26-25(27,28)21-8-6-20(7-9-21)23-30(22(29-31-23)19-4-2-1-3-5-19)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18,23H,10-15H2
InChIKey
LGQMKKMMRJOBOG-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-3-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.1919 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19918 195.9
[M+Na]+ 449.18112 198.8
[M-H]- 425.18462 194.5
[M+NH4]+ 444.22572 209.8
[M+K]+ 465.15506 192.3
[M+H-H2O]+ 409.18916 180.8
[M+HCOO]- 471.19010 194.7
[M+CH3COO]- 485.20575 200.4
[M+Na-2H]- 447.16657 199.7
[M]+ 426.19135 191.8
[M]- 426.19245 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.