CID 135601655

Dihydroxypyrimidine, 9

Structural Information

Molecular Formula
C19H16FN3O3
SMILES
C1=CC=C(C=C1)CC2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C19H16FN3O3/c20-14-8-6-13(7-9-14)11-21-18(25)16-17(24)19(26)23-15(22-16)10-12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,25)(H,22,23,26)
InChIKey
ORTMGCCBERUBRQ-UHFFFAOYSA-N
Compound name
2-benzyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

353.11758 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12486 181.8
[M+Na]+ 376.10680 189.4
[M-H]- 352.11030 185.4
[M+NH4]+ 371.15140 189.8
[M+K]+ 392.08074 182.2
[M+H-H2O]+ 336.11484 170.4
[M+HCOO]- 398.11578 199.8
[M+CH3COO]- 412.13143 211.1
[M+Na-2H]- 374.09225 184.8
[M]+ 353.11703 179.2
[M]- 353.11813 179.2
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

patents stripe