CID 3011995

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

Structural Information

Molecular Formula
C23H30N4OS
SMILES
C1CN(CCN1CN2C(=S)OC(=N2)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6
InChI
InChI=1S/C23H30N4OS/c29-22-27(16-25-6-8-26(9-7-25)20-4-2-1-3-5-20)24-21(28-22)23-13-17-10-18(14-23)12-19(11-17)15-23/h1-5,17-19H,6-16H2
InChIKey
KRHIKUODSFPWBK-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.22130 182.4
[M+Na]+ 433.20324 184.3
[M-H]- 409.20674 181.0
[M+NH4]+ 428.24784 195.1
[M+K]+ 449.17718 179.8
[M+H-H2O]+ 393.21128 170.3
[M+HCOO]- 455.21222 178.0
[M+CH3COO]- 469.22787 187.0
[M+Na-2H]- 431.18869 186.0
[M]+ 410.21347 182.1
[M]- 410.21457 182.1
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.