CID 400921

3-(piperidin-1-ylmethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazole-2(3h)-thione

Structural Information

Molecular Formula
C13H16N4OS
SMILES
C1CCN(CC1)CN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C13H16N4OS/c19-13-17(10-16-8-2-1-3-9-16)15-12(18-13)11-4-6-14-7-5-11/h4-7H,1-3,8-10H2
InChIKey
WQPSPKTXZBCICU-UHFFFAOYSA-N
Compound name
3-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.1045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.111776 161.7
[M+Na]+ 299.093718 170.3
[M-H]- 275.097224 166.8
[M+NH4]+ 294.138323 173.3
[M+K]+ 315.067658 166.1
[M+H-H2O]+ 259.101760 152.0
[M+HCOO]- 321.102701 173.9
[M+CH3COO]- 335.118351 172.3
[M+Na-2H]- 297.079166 162.3
[M]+ 276.10395142 160.8
[M]- 276.10504858 160.8
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.