CID 135434421

2-{3-[2-(4-bromophenyl)acetylamino](2-thienyl)}-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12BrN3O5S
SMILES
C1=CC(=CC=C1CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Br
InChI
InChI=1S/C17H12BrN3O5S/c18-9-3-1-8(2-4-9)7-11(22)19-10-5-6-27-14(10)15-20-12(17(25)26)13(23)16(24)21-15/h1-6,23H,7H2,(H,19,22)(H,25,26)(H,20,21,24)
InChIKey
MGNFZKNSYYTBRF-UHFFFAOYSA-N
Compound name
2-[3-[[2-(4-bromophenyl)acetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.9681 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.97538 181.8
[M+Na]+ 471.95732 192.2
[M-H]- 447.96082 188.9
[M+NH4]+ 467.00192 192.1
[M+K]+ 487.93126 178.5
[M+H-H2O]+ 431.96536 180.1
[M+HCOO]- 493.96630 193.8
[M+CH3COO]- 507.98195 217.7
[M+Na-2H]- 469.94277 182.2
[M]+ 448.96755 201.5
[M]- 448.96865 201.5
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.