CID 5276697

3-(3,4-dihydro-1h-isoquinolin-2-ylmethyl)-5-(4-pyridyl)-1,3,4-oxadiazol-2-one

Structural Information

Molecular Formula
C17H16N4O2
SMILES
C1CN(CC2=CC=CC=C21)CN3C(=O)OC(=N3)C4=CC=NC=C4
InChI
InChI=1S/C17H16N4O2/c22-17-21(19-16(23-17)14-5-8-18-9-6-14)12-20-10-7-13-3-1-2-4-15(13)11-20/h1-6,8-9H,7,10-12H2
InChIKey
RCJAPLPQQXSRKP-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-1H-isoquinolin-2-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

308.12732 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13460 171.8
[M+Na]+ 331.11654 180.6
[M-H]- 307.12004 177.6
[M+NH4]+ 326.16114 181.8
[M+K]+ 347.09048 175.6
[M+H-H2O]+ 291.12458 160.0
[M+HCOO]- 353.12552 188.1
[M+CH3COO]- 367.14117 182.0
[M+Na-2H]- 329.10199 176.2
[M]+ 308.12677 171.5
[M]- 308.12787 171.5
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.