CID 135434897

Chembl156647

Structural Information

Molecular Formula
C19H15N5O
SMILES
C1CN(CC2=CC=CC=C21)C3=NC(=C(C(=O)N3)C#N)C4=CN=CC=C4
InChI
InChI=1S/C19H15N5O/c20-10-16-17(14-6-3-8-21-11-14)22-19(23-18(16)25)24-9-7-13-4-1-2-5-15(13)12-24/h1-6,8,11H,7,9,12H2,(H,22,23,25)
InChIKey
UAKQQHPMNZOIIF-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.12766 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13494 179.7
[M+Na]+ 352.11688 189.5
[M-H]- 328.12038 180.2
[M+NH4]+ 347.16148 185.9
[M+K]+ 368.09082 179.0
[M+H-H2O]+ 312.12492 160.7
[M+HCOO]- 374.12586 189.9
[M+CH3COO]- 388.14151 186.1
[M+Na-2H]- 350.10233 183.8
[M]+ 329.12711 170.2
[M]- 329.12821 170.2
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.