CID 5276701

3-(azepan-1-ylmethyl)-5-(4-pyridyl)-1,3,4-oxadiazol-2-one

Structural Information

Molecular Formula
C14H18N4O2
SMILES
C1CCCN(CC1)CN2C(=O)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C14H18N4O2/c19-14-18(11-17-9-3-1-2-4-10-17)16-13(20-14)12-5-7-15-8-6-12/h5-8H,1-4,9-11H2
InChIKey
SPCLEHLBMQHMIH-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylmethyl)-5-pyridin-4-yl-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.14297 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15025 161.5
[M+Na]+ 297.13219 167.3
[M-H]- 273.13569 167.1
[M+NH4]+ 292.17679 171.2
[M+K]+ 313.10613 168.0
[M+H-H2O]+ 257.14023 149.2
[M+HCOO]- 319.14117 177.3
[M+CH3COO]- 333.15682 171.2
[M+Na-2H]- 295.11764 164.2
[M]+ 274.14242 156.8
[M]- 274.14352 156.8
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.