CID 5276683

1-[4-[[5-(4-pyridyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone

Structural Information

Molecular Formula
C14H17N5O2S
SMILES
CC(=O)N1CCN(CC1)CN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C14H17N5O2S/c1-11(20)18-8-6-17(7-9-18)10-19-14(22)21-13(16-19)12-2-4-15-5-3-12/h2-5H,6-10H2,1H3
InChIKey
YTBJGIXTBKEWSS-UHFFFAOYSA-N
Compound name
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.1103 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11758 173.9
[M+Na]+ 342.09952 182.8
[M-H]- 318.10302 178.1
[M+NH4]+ 337.14412 182.4
[M+K]+ 358.07346 178.4
[M+H-H2O]+ 302.10756 163.9
[M+HCOO]- 364.10850 183.8
[M+CH3COO]- 378.12415 183.4
[M+Na-2H]- 340.08497 172.2
[M]+ 319.10975 174.3
[M]- 319.11085 174.3
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.