CID 135434673

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

Structural Information

Molecular Formula
C15H11ClN4O5S2
SMILES
C1=C(SC(=C1)Cl)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H11ClN4O5S2/c16-9-2-1-6(27-9)3-17-15(25)18-8-5-26-4-7(8)12-19-10(14(23)24)11(21)13(22)20-12/h1-2,4-5,21H,3H2,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKey
CTBQVKYOXXYCMD-UHFFFAOYSA-N
Compound name
2-[4-[(5-chlorothiophen-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

425.98593 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.99321 189.8
[M+Na]+ 448.97515 199.2
[M-H]- 424.97865 195.6
[M+NH4]+ 444.01975 200.0
[M+K]+ 464.94909 191.8
[M+H-H2O]+ 408.98319 184.6
[M+HCOO]- 470.98413 197.9
[M+CH3COO]- 484.99978 216.0
[M+Na-2H]- 446.96060 187.5
[M]+ 425.98538 195.1
[M]- 425.98648 195.1
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.