CID 16727833

2-(2-adamantyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C18H19N3O3
SMILES
C1C2CC3CC1CC(C2)C3C4=NN=C(O4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O3/c22-21(23)15-3-1-12(2-4-15)17-19-20-18(24-17)16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2
InChIKey
QWEHSHFEYYZMRR-UHFFFAOYSA-N
Compound name
2-(2-adamantyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.14264 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14992 161.3
[M+Na]+ 348.13186 162.1
[M-H]- 324.13536 161.2
[M+NH4]+ 343.17646 176.7
[M+K]+ 364.10580 155.7
[M+H-H2O]+ 308.13990 156.0
[M+HCOO]- 370.14084 168.1
[M+CH3COO]- 384.15649 210.2
[M+Na-2H]- 346.11731 171.3
[M]+ 325.14209 161.1
[M]- 325.14319 161.1
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.