CID 135446276

Dihydroxypyrimidine, 10

Structural Information

Molecular Formula
C21H21FN4O3
SMILES
CN(C)C(C1=CC=CC=C1)C2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C21H21FN4O3/c1-26(2)17(14-6-4-3-5-7-14)19-24-16(18(27)21(29)25-19)20(28)23-12-13-8-10-15(22)11-9-13/h3-11,17,27H,12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKey
RUBHAOAJRSDKHD-UHFFFAOYSA-N
Compound name
2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

396.15976 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16704 193.4
[M+Na]+ 419.14898 198.9
[M-H]- 395.15248 198.1
[M+NH4]+ 414.19358 199.8
[M+K]+ 435.12292 193.6
[M+H-H2O]+ 379.15702 181.4
[M+HCOO]- 441.15796 211.3
[M+CH3COO]- 455.17361 226.4
[M+Na-2H]- 417.13443 194.3
[M]+ 396.15921 191.5
[M]- 396.16031 191.5
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