CID 3011998

5-(1-adamantyl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Structural Information

Molecular Formula
C24H32N4OS
SMILES
C1CN(CCN1CC2=CC=CC=C2)CN3C(=S)OC(=N3)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C24H32N4OS/c30-23-28(17-27-8-6-26(7-9-27)16-18-4-2-1-3-5-18)25-22(29-23)24-13-19-10-20(14-24)12-21(11-19)15-24/h1-5,19-21H,6-17H2
InChIKey
JLISHMLANMULPE-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

424.22968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23696 186.4
[M+Na]+ 447.21890 187.7
[M-H]- 423.22240 184.7
[M+NH4]+ 442.26350 198.4
[M+K]+ 463.19284 183.1
[M+H-H2O]+ 407.22694 174.0
[M+HCOO]- 469.22788 181.5
[M+CH3COO]- 483.24353 190.5
[M+Na-2H]- 445.20435 189.4
[M]+ 424.22913 186.2
[M]- 424.23023 186.2
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.