CID 135435128

Chembl300538

Structural Information

Molecular Formula
C12H12BrN3O2
SMILES
CCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C12H12BrN3O2/c1-2-18-8-5-3-4-7(6-8)10-9(13)11(17)16-12(14)15-10/h3-6H,2H2,1H3,(H3,14,15,16,17)
InChIKey
UTYJAEFEDXZERN-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(3-ethoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.0113 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01858 158.0
[M+Na]+ 332.00052 170.4
[M-H]- 308.00402 163.7
[M+NH4]+ 327.04512 173.2
[M+K]+ 347.97446 157.2
[M+H-H2O]+ 292.00856 155.6
[M+HCOO]- 354.00950 177.4
[M+CH3COO]- 368.02515 200.6
[M+Na-2H]- 329.98597 164.2
[M]+ 309.01075 176.2
[M]- 309.01185 176.2
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

No patent data available for this compound.