CID 16727836

2-(2-adamantyl)-5-(2-chloro-4-nitro-phenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C18H18ClN3O3
SMILES
C1C2CC3CC1CC(C2)C3C4=NN=C(O4)C5=C(C=C(C=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H18ClN3O3/c19-15-8-13(22(23)24)1-2-14(15)17-20-21-18(25-17)16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,16H,3-7H2
InChIKey
DNMNTHGACRCPTR-UHFFFAOYSA-N
Compound name
2-(2-adamantyl)-5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.10367 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11095 172.1
[M+Na]+ 382.09289 174.2
[M-H]- 358.09639 171.8
[M+NH4]+ 377.13749 187.1
[M+K]+ 398.06683 167.0
[M+H-H2O]+ 342.10093 167.6
[M+HCOO]- 404.10187 174.3
[M+CH3COO]- 418.11752 214.8
[M+Na-2H]- 380.07834 180.6
[M]+ 359.10312 174.4
[M]- 359.10422 174.4
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.