CID 135433547

2-(4-bromo-3-methyl-phenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H9BrN2O4
SMILES
CC1=C(C=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)Br
InChI
InChI=1S/C12H9BrN2O4/c1-5-4-6(2-3-7(5)13)10-14-8(12(18)19)9(16)11(17)15-10/h2-4,16H,1H3,(H,18,19)(H,14,15,17)
InChIKey
FEFMZELKXINUQA-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.97458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.98186 158.4
[M+Na]+ 346.96380 171.0
[M-H]- 322.96730 162.4
[M+NH4]+ 342.00840 172.1
[M+K]+ 362.93774 158.2
[M+H-H2O]+ 306.97184 156.9
[M+HCOO]- 368.97278 174.0
[M+CH3COO]- 382.98843 197.5
[M+Na-2H]- 344.94925 162.5
[M]+ 323.97403 176.4
[M]- 323.97513 176.4
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.