CID 135434911

Chembl347164

Structural Information

Molecular Formula
C16H16N4O3
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCOCC3)C#N
InChI
InChI=1S/C16H16N4O3/c1-22-12-4-2-11(3-5-12)14-13(10-17)15(21)19-16(18-14)20-6-8-23-9-7-20/h2-5H,6-9H2,1H3,(H,18,19,21)
InChIKey
RKUIBFNPIOWCFY-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

312.12225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 169.8
[M+Na]+ 335.11147 178.7
[M-H]- 311.11497 172.0
[M+NH4]+ 330.15607 176.3
[M+K]+ 351.08541 173.2
[M+H-H2O]+ 295.11951 152.0
[M+HCOO]- 357.12045 181.2
[M+CH3COO]- 371.13610 177.5
[M+Na-2H]- 333.09692 172.7
[M]+ 312.12170 162.3
[M]- 312.12280 162.3
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

patents stripe