CID 3011992

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

Structural Information

Molecular Formula
C18H28N4OS
SMILES
CN1CCN(CC1)CN2C(=S)OC(=N2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C18H28N4OS/c1-20-2-4-21(5-3-20)12-22-17(24)23-16(19-22)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,2-12H2,1H3
InChIKey
PMISZBSGRXZFQG-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.1984 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20568 172.8
[M+Na]+ 371.18762 175.6
[M-H]- 347.19112 168.7
[M+NH4]+ 366.23222 188.7
[M+K]+ 387.16156 172.4
[M+H-H2O]+ 331.19566 162.9
[M+HCOO]- 393.19660 168.4
[M+CH3COO]- 407.21225 178.4
[M+Na-2H]- 369.17307 176.6
[M]+ 348.19785 173.6
[M]- 348.19895 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.