CID 3011997

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

Structural Information

Molecular Formula
C24H32N4O2S
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CN3C(=S)OC(=N3)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C24H32N4O2S/c1-29-21-4-2-20(3-5-21)27-8-6-26(7-9-27)16-28-23(31)30-22(25-28)24-13-17-10-18(14-24)12-19(11-17)15-24/h2-5,17-19H,6-16H2,1H3
InChIKey
FIAGKOZGHSYTDP-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2246 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23188 191.1
[M+Na]+ 463.21382 192.8
[M-H]- 439.21732 189.7
[M+NH4]+ 458.25842 202.6
[M+K]+ 479.18776 189.0
[M+H-H2O]+ 423.22186 179.1
[M+HCOO]- 485.22280 186.2
[M+CH3COO]- 499.23845 195.2
[M+Na-2H]- 461.19927 193.9
[M]+ 440.22405 192.7
[M]- 440.22515 192.7
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.