CID 16727834

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

Structural Information

Molecular Formula
C18H18N4O5
SMILES
C1C2CC3CC1CC(C2)C3C4=NN=C(O4)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O5/c23-21(24)14-6-13(7-15(8-14)22(25)26)17-19-20-18(27-17)16-11-2-9-1-10(4-11)5-12(16)3-9/h6-12,16H,1-5H2
InChIKey
DUHQQZZZFLUKFN-UHFFFAOYSA-N
Compound name
2-(2-adamantyl)-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.12772 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13500 168.7
[M+Na]+ 393.11694 166.9
[M-H]- 369.12044 168.4
[M+NH4]+ 388.16154 180.4
[M+K]+ 409.09088 157.9
[M+H-H2O]+ 353.12498 167.5
[M+HCOO]- 415.12592 175.5
[M+CH3COO]- 429.14157 213.8
[M+Na-2H]- 391.10239 180.9
[M]+ 370.12717 167.0
[M]- 370.12827 167.0
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.