CID 602917

123629-43-6

Structural Information

Molecular Formula
C14H15BrN2O3
SMILES
CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)Br)C
InChI
InChI=1S/C14H15BrN2O3/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
COXDUHVXCKQHRJ-UHFFFAOYSA-N
Compound name
ethyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

338.0266 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.03388 167.7
[M+Na]+ 361.01582 177.7
[M-H]- 337.01932 171.7
[M+NH4]+ 356.06042 181.3
[M+K]+ 376.98976 164.8
[M+H-H2O]+ 321.02386 165.9
[M+HCOO]- 383.02480 181.4
[M+CH3COO]- 397.04045 201.8
[M+Na-2H]- 359.00127 170.1
[M]+ 338.02605 183.8
[M]- 338.02715 183.8
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