CID 650029

Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate

Structural Information

Molecular Formula
C14H15FN2O3
SMILES
CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)F)C
InChI
InChI=1S/C14H15FN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)
InChIKey
QGHWHUHDQUDRRI-UHFFFAOYSA-N
Compound name
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

278.10666 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.113936 163.1
[M+Na]+ 301.095878 170.7
[M-H]- 277.099384 163.2
[M+NH4]+ 296.140483 175.1
[M+K]+ 317.069818 165.7
[M+H-H2O]+ 261.103920 154.0
[M+HCOO]- 323.104861 177.8
[M+CH3COO]- 337.120511 195.4
[M+Na-2H]- 299.081326 163.6
[M]+ 278.10611142 159.3
[M]- 278.10720858 159.3
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