CID 135434657

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

Structural Information

Molecular Formula
C16H11ClN4O5S
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H11ClN4O5S/c17-7-2-1-3-8(4-7)18-16(26)19-10-6-27-5-9(10)13-20-11(15(24)25)12(22)14(23)21-13/h1-6,22H,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKey
ZPSJDMFFUJJVAW-UHFFFAOYSA-N
Compound name
2-[4-[(3-chlorophenyl)carbamoylamino]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

406.01385 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.02113 186.2
[M+Na]+ 429.00307 194.5
[M-H]- 405.00657 191.3
[M+NH4]+ 424.04767 194.8
[M+K]+ 444.97701 187.6
[M+H-H2O]+ 389.01111 179.0
[M+HCOO]- 451.01205 197.0
[M+CH3COO]- 465.02770 215.4
[M+Na-2H]- 426.98852 185.7
[M]+ 406.01330 188.7
[M]- 406.01440 188.7
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.