CID 135434322

2-[3-[(2,5-dichlorothiophene-3-carbonyl)amino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H9Cl2N3O5S
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(SC(=C2)Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H9Cl2N3O5S/c17-9-5-8(12(18)27-9)14(23)19-7-3-1-2-6(4-7)13-20-10(16(25)26)11(22)15(24)21-13/h1-5,22H,(H,19,23)(H,25,26)(H,20,21,24)
InChIKey
CQSYYIQQOAADFE-UHFFFAOYSA-N
Compound name
2-[3-[(2,5-dichlorothiophene-3-carbonyl)amino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.964 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.97128 186.6
[M+Na]+ 447.95322 196.7
[M-H]- 423.95672 191.6
[M+NH4]+ 442.99782 195.6
[M+K]+ 463.92716 189.3
[M+H-H2O]+ 407.96126 180.8
[M+HCOO]- 469.96220 191.5
[M+CH3COO]- 483.97785 215.9
[M+Na-2H]- 445.93867 184.0
[M]+ 424.96345 191.5
[M]- 424.96455 191.5
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.