CID 378752

Nsc661908

Structural Information

Molecular Formula
C25H25N3O
SMILES
C1C2CC3CC1CC(C2)(C3)N4C(ON=C4C5=CC=CC=C5)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C25H25N3O/c26-16-17-6-8-22(9-7-17)24-28(23(27-29-24)21-4-2-1-3-5-21)25-13-18-10-19(14-25)12-20(11-18)15-25/h1-9,18-20,24H,10-15H2
InChIKey
RRYWMCNGHAUCNY-UHFFFAOYSA-N
Compound name
4-[4-(1-adamantyl)-3-phenyl-5H-1,2,4-oxadiazol-5-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.19977 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20705 181.0
[M+Na]+ 406.18899 188.2
[M-H]- 382.19249 181.7
[M+NH4]+ 401.23359 194.9
[M+K]+ 422.16293 174.0
[M+H-H2O]+ 366.19703 163.1
[M+HCOO]- 428.19797 183.0
[M+CH3COO]- 442.21362 186.3
[M+Na-2H]- 404.17444 185.7
[M]+ 383.19922 175.4
[M]- 383.20032 175.4
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.