CID 135434695

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

Structural Information

Molecular Formula
C16H10Cl2N4O5S
SMILES
C1=CC(=C(C(=C1)Cl)Cl)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H10Cl2N4O5S/c17-7-2-1-3-8(10(7)18)19-16(27)20-9-5-28-4-6(9)13-21-11(15(25)26)12(23)14(24)22-13/h1-5,23H,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
CXLWWKOXVBYDIN-UHFFFAOYSA-N
Compound name
2-[4-[(2,3-dichlorophenyl)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

439.97488 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.98216 190.5
[M+Na]+ 462.96410 199.7
[M-H]- 438.96760 195.5
[M+NH4]+ 458.00870 198.6
[M+K]+ 478.93804 192.4
[M+H-H2O]+ 422.97214 184.5
[M+HCOO]- 484.97308 196.5
[M+CH3COO]- 498.98873 220.7
[M+Na-2H]- 460.94955 188.9
[M]+ 439.97433 194.8
[M]- 439.97543 194.8
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.