CID 135435158

Chembl449030

Structural Information

Molecular Formula
C12H12BrN3O3
SMILES
COC1=CC=CC(=C1OC)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C12H12BrN3O3/c1-18-7-5-3-4-6(10(7)19-2)9-8(13)11(17)16-12(14)15-9/h3-5H,1-2H3,(H3,14,15,16,17)
InChIKey
JINSEMUNZXONAH-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(2,3-dimethoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.0062 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.01348 160.5
[M+Na]+ 347.99542 173.4
[M-H]- 323.99892 166.4
[M+NH4]+ 343.04002 175.2
[M+K]+ 363.96936 160.9
[M+H-H2O]+ 308.00346 157.9
[M+HCOO]- 370.00440 179.9
[M+CH3COO]- 384.02005 203.8
[M+Na-2H]- 345.98087 166.0
[M]+ 325.00565 180.3
[M]- 325.00675 180.3
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

No patent data available for this compound.