CID 135434728

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

Structural Information

Molecular Formula
C16H10Cl2N4O7S2
SMILES
C1=C(C=C(C=C1Cl)Cl)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H10Cl2N4O7S2/c17-6-1-7(18)3-8(2-6)31(28,29)22-16(27)19-10-5-30-4-9(10)13-20-11(15(25)26)12(23)14(24)21-13/h1-5,23H,(H,25,26)(H2,19,22,27)(H,20,21,24)
InChIKey
KKMIYQNPWXSNCC-UHFFFAOYSA-N
Compound name
2-[4-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]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

503.9368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.94408 200.6
[M+Na]+ 526.92602 208.6
[M-H]- 502.92952 205.3
[M+NH4]+ 521.97062 206.0
[M+K]+ 542.89996 201.5
[M+H-H2O]+ 486.93406 196.0
[M+HCOO]- 548.93500 200.6
[M+CH3COO]- 562.95065 228.5
[M+Na-2H]- 524.91147 201.1
[M]+ 503.93625 206.2
[M]- 503.93735 206.2
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.