CID 3011996

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

Structural Information

Molecular Formula
C23H29FN4OS
SMILES
C1CN(CCN1CN2C(=S)OC(=N2)C34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)F
InChI
InChI=1S/C23H29FN4OS/c24-19-1-3-20(4-2-19)27-7-5-26(6-8-27)15-28-22(30)29-21(25-28)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2
InChIKey
LZGOTMWVLOMYJK-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.20462 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21190 188.0
[M+Na]+ 451.19384 190.7
[M-H]- 427.19734 185.5
[M+NH4]+ 446.23844 200.1
[M+K]+ 467.16778 185.7
[M+H-H2O]+ 411.20188 175.2
[M+HCOO]- 473.20282 182.4
[M+CH3COO]- 487.21847 192.1
[M+Na-2H]- 449.17929 190.2
[M]+ 428.20407 187.2
[M]- 428.20517 187.2
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.