CID 135434432

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

Structural Information

Molecular Formula
C18H14BrN3O6S
SMILES
C1=CC=C(C(=C1)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Br
InChI
InChI=1S/C18H14BrN3O6S/c19-10-4-2-1-3-9(10)5-7-28-18(27)20-11-6-8-29-14(11)15-21-12(17(25)26)13(23)16(24)22-15/h1-4,6,8,23H,5,7H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
MCXZWDWBFIIYEZ-UHFFFAOYSA-N
Compound name
2-[3-[2-(2-bromophenyl)ethoxycarbonylamino]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

478.97867 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.98595 187.9
[M+Na]+ 501.96789 197.4
[M-H]- 477.97139 194.7
[M+NH4]+ 497.01249 196.9
[M+K]+ 517.94183 184.3
[M+H-H2O]+ 461.97593 185.7
[M+HCOO]- 523.97687 199.7
[M+CH3COO]- 537.99252 222.0
[M+Na-2H]- 499.95334 188.1
[M]+ 478.97812 208.9
[M]- 478.97922 208.9
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.