CID 380437

2-(adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C18H19N3O3
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O3/c22-21(23)15-3-1-14(2-4-15)16-19-20-17(24-16)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2
InChIKey
YGBTUCBJPTYOKK-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

325.14264 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14992 160.9
[M+Na]+ 348.13186 162.2
[M-H]- 324.13536 160.8
[M+NH4]+ 343.17646 178.1
[M+K]+ 364.10580 155.7
[M+H-H2O]+ 308.13990 154.8
[M+HCOO]- 370.14084 167.8
[M+CH3COO]- 384.15649 208.6
[M+Na-2H]- 346.11731 172.4
[M]+ 325.14209 160.7
[M]- 325.14319 160.7
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.