CID 5276690

3-(azepan-1-ylmethyl)-5-(4-pyridyl)-1,3,4-oxadiazole-2-thione

Structural Information

Molecular Formula
C14H18N4OS
SMILES
C1CCCN(CC1)CN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C14H18N4OS/c20-14-18(11-17-9-3-1-2-4-10-17)16-13(19-14)12-5-7-15-8-6-12/h5-8H,1-4,9-11H2
InChIKey
NRDDSWSZUUKWGC-UHFFFAOYSA-N
Compound name
3-(azepan-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

290.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12740 166.5
[M+Na]+ 313.10934 172.9
[M-H]- 289.11284 172.3
[M+NH4]+ 308.15394 176.5
[M+K]+ 329.08328 172.7
[M+H-H2O]+ 273.11738 155.2
[M+HCOO]- 335.11832 177.9
[M+CH3COO]- 349.13397 175.9
[M+Na-2H]- 311.09479 165.9
[M]+ 290.11957 162.6
[M]- 290.12067 162.6
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.