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

literature stripe

Patent stripe

patents stripe