CID 135602092

Chembl385951

Structural Information

Molecular Formula
C18H15N3O3
SMILES
C1=CC=C(C=C1)CNC(=O)C2=C(C(=O)NC(=N2)C3=CC=CC=C3)O
InChI
InChI=1S/C18H15N3O3/c22-15-14(17(23)19-11-12-7-3-1-4-8-12)20-16(21-18(15)24)13-9-5-2-6-10-13/h1-10,22H,11H2,(H,19,23)(H,20,21,24)
InChIKey
ITGIJXNVDRVUAD-UHFFFAOYSA-N
Compound name
N-benzyl-5-hydroxy-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

321.11133 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11861 173.9
[M+Na]+ 344.10055 181.0
[M-H]- 320.10405 178.8
[M+NH4]+ 339.14515 183.1
[M+K]+ 360.07449 174.5
[M+H-H2O]+ 304.10859 163.6
[M+HCOO]- 366.10953 193.4
[M+CH3COO]- 380.12518 183.4
[M+Na-2H]- 342.08600 178.8
[M]+ 321.11078 171.6
[M]- 321.11188 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.