CID 135434643

2-[4-({[(4-bromo(2-thienyl))methyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H11BrN4O5S2
SMILES
C1=C(SC=C1Br)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H11BrN4O5S2/c16-6-1-7(27-3-6)2-17-15(25)18-9-5-26-4-8(9)12-19-10(14(23)24)11(21)13(22)20-12/h1,3-5,21H,2H2,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKey
FCZXSPVWIRPYOZ-UHFFFAOYSA-N
Compound name
2-[4-[(4-bromothiophen-2-yl)methylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.93542 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.94270 176.8
[M+Na]+ 492.92464 188.5
[M-H]- 468.92814 184.6
[M+NH4]+ 487.96924 188.5
[M+K]+ 508.89858 174.1
[M+H-H2O]+ 452.93268 176.3
[M+HCOO]- 514.93362 187.7
[M+CH3COO]- 528.94927 220.1
[M+Na-2H]- 490.91009 177.7
[M]+ 469.93487 197.9
[M]- 469.93597 197.9
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.