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]+ 291.127396 166.5
[M+Na]+ 313.109338 172.9
[M-H]- 289.112844 172.3
[M+NH4]+ 308.153943 176.5
[M+K]+ 329.083278 172.7
[M+H-H2O]+ 273.117380 155.2
[M+HCOO]- 335.118321 177.9
[M+CH3COO]- 349.133971 175.9
[M+Na-2H]- 311.094786 165.9
[M]+ 290.11957142 162.6
[M]- 290.12066858 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.