CID 135434881

Chembl162304

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCOCC3)C#N
InChI
InChI=1S/C16H16N4O2/c1-11-2-4-12(5-3-11)14-13(10-17)15(21)19-16(18-14)20-6-8-22-9-7-20/h2-5H,6-9H2,1H3,(H,18,19,21)
InChIKey
DOSITVUCESTLFK-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.12732 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 167.9
[M+Na]+ 319.11654 177.1
[M-H]- 295.12004 170.1
[M+NH4]+ 314.16114 175.1
[M+K]+ 335.09048 170.9
[M+H-H2O]+ 279.12458 150.3
[M+HCOO]- 341.12552 179.2
[M+CH3COO]- 355.14117 175.7
[M+Na-2H]- 317.10199 170.7
[M]+ 296.12677 159.2
[M]- 296.12787 159.2
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.