CID 90486422

881402-36-4

Structural Information

Molecular Formula
C13H14BrN3O3
SMILES
CCOC(=O)C1=C(NC(=O)NC1C2=NC(=CC=C2)Br)C
InChI
InChI=1S/C13H14BrN3O3/c1-3-20-12(18)10-7(2)15-13(19)17-11(10)8-5-4-6-9(14)16-8/h4-6,11H,3H2,1-2H3,(H2,15,17,19)
InChIKey
QYWTXNSNZLSXOR-UHFFFAOYSA-N
Compound name
ethyl 4-(6-bromo-2-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.02185 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.029126 166.5
[M+Na]+ 362.011068 176.9
[M-H]- 338.014574 169.3
[M+NH4]+ 357.055673 178.8
[M+K]+ 377.985008 164.0
[M+H-H2O]+ 322.019110 164.3
[M+HCOO]- 384.020051 179.3
[M+CH3COO]- 398.035701 201.7
[M+Na-2H]- 359.996516 169.5
[M]+ 339.02130142 182.7
[M]- 339.02239858 182.7
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.