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-bromopyridin-2-yl)-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]+ 340.02913 166.5
[M+Na]+ 362.01107 176.9
[M-H]- 338.01457 169.3
[M+NH4]+ 357.05567 178.8
[M+K]+ 377.98501 164.0
[M+H-H2O]+ 322.01911 164.3
[M+HCOO]- 384.02005 179.3
[M+CH3COO]- 398.03570 201.7
[M+Na-2H]- 359.99652 169.5
[M]+ 339.02130 182.7
[M]- 339.02240 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.