CID 3011994

Ethyl 4-[[5-(1-adamantyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C20H30N4O3S
SMILES
CCOC(=O)N1CCN(CC1)CN2C(=S)OC(=N2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H30N4O3S/c1-2-26-18(25)23-5-3-22(4-6-23)13-24-19(28)27-17(21-24)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3
InChIKey
PURFBRWXNIMQAG-UHFFFAOYSA-N
Compound name
ethyl 4-[[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.20386 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.21114 186.0
[M+Na]+ 429.19308 187.0
[M-H]- 405.19658 181.3
[M+NH4]+ 424.23768 199.1
[M+K]+ 445.16702 185.0
[M+H-H2O]+ 389.20112 176.4
[M+HCOO]- 451.20206 180.1
[M+CH3COO]- 465.21771 190.2
[M+Na-2H]- 427.17853 188.9
[M]+ 406.20331 188.7
[M]- 406.20441 188.7
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.