CID 16727831

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

Structural Information

Molecular Formula
C18H19ClN2O
SMILES
C1C2CC3CC1CC(C2)C3C4=NN=C(O4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H19ClN2O/c19-15-3-1-12(2-4-15)17-20-21-18(22-17)16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2
InChIKey
ZXICURAUXJRKAF-UHFFFAOYSA-N
Compound name
2-(2-adamantyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1186 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12588 166.1
[M+Na]+ 337.10782 170.8
[M-H]- 313.11132 166.0
[M+NH4]+ 332.15242 184.3
[M+K]+ 353.08176 165.9
[M+H-H2O]+ 297.11586 157.0
[M+HCOO]- 359.11680 167.8
[M+CH3COO]- 373.13245 174.2
[M+Na-2H]- 335.09327 172.5
[M]+ 314.11805 169.1
[M]- 314.11915 169.1
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.