CID 15567652

4-((5-bromo-2-imino-4,6-dioxohexahydro-5-pyrimidinyl)methyl)benzoic acid

Structural Information

Molecular Formula
C12H10BrN3O4
SMILES
C1=CC(=CC=C1CC2(C(=O)NC(=NC2=O)N)Br)C(=O)O
InChI
InChI=1S/C12H10BrN3O4/c13-12(9(19)15-11(14)16-10(12)20)5-6-1-3-7(4-2-6)8(17)18/h1-4H,5H2,(H,17,18)(H3,14,15,16,19,20)
InChIKey
NBTFAWWMJBUXCM-UHFFFAOYSA-N
Compound name
4-[(2-amino-5-bromo-4,6-dioxo-1H-pyrimidin-5-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.98547 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.99275 161.3
[M+Na]+ 361.97469 171.9
[M-H]- 337.97819 165.3
[M+NH4]+ 357.01929 175.8
[M+K]+ 377.94863 159.4
[M+H-H2O]+ 321.98273 159.8
[M+HCOO]- 383.98367 176.3
[M+CH3COO]- 397.99932 202.3
[M+Na-2H]- 359.96014 165.6
[M]+ 338.98492 176.4
[M]- 338.98602 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.