CID 135434488

5,6-dihydroxy-2-(3-{[(2,4,5-trichlorophenyl)sulfonyl]amino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H8Cl3N3O6S2
SMILES
C1=CSC(=C1NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H8Cl3N3O6S2/c16-5-3-7(18)9(4-6(5)17)29(26,27)21-8-1-2-28-12(8)13-19-10(15(24)25)11(22)14(23)20-13/h1-4,21-22H,(H,24,25)(H,19,20,23)
InChIKey
FOLQOBZGYQRRQX-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2,4,5-trichlorophenyl)sulfonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.89928 195.4
[M+Na]+ 517.88122 205.6
[M-H]- 493.88472 199.8
[M+NH4]+ 512.92582 202.3
[M+K]+ 533.85516 198.1
[M+H-H2O]+ 477.88926 192.0
[M+HCOO]- 539.89020 190.4
[M+CH3COO]- 553.90585 224.4
[M+Na-2H]- 515.86667 194.0
[M]+ 494.89145 201.7
[M]- 494.89255 201.7
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.