CID 378748

Nsc661904

Structural Information

Molecular Formula
C24H25N3O3
SMILES
C1C2CC3CC1CC(C2)(C3)N4C(ON=C4C5=CC=CC=C5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C24H25N3O3/c28-27(29)21-8-6-20(7-9-21)23-26(22(25-30-23)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
BCZBIYCPSSHALQ-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-5-(4-nitrophenyl)-3-phenyl-5H-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.1896 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19688 178.9
[M+Na]+ 426.17882 178.0
[M-H]- 402.18232 180.8
[M+NH4]+ 421.22342 192.0
[M+K]+ 442.15276 170.3
[M+H-H2O]+ 386.18686 170.1
[M+HCOO]- 448.18780 183.2
[M+CH3COO]- 462.20345 184.2
[M+Na-2H]- 424.16427 187.5
[M]+ 403.18905 176.5
[M]- 403.19015 176.5
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.