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]+ 277.11178 161.7
[M+Na]+ 299.09372 170.3
[M-H]- 275.09722 166.8
[M+NH4]+ 294.13832 173.3
[M+K]+ 315.06766 166.1
[M+H-H2O]+ 259.10176 152.0
[M+HCOO]- 321.10270 173.9
[M+CH3COO]- 335.11835 172.3
[M+Na-2H]- 297.07917 162.3
[M]+ 276.10395 160.8
[M]- 276.10505 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.