CID 135434223

2-(2-{[(3-carboxy-4-methoxyphenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H15N3O9S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C(=O)O
InChI
InChI=1S/C19H15N3O9S/c1-31-13-7-6-9(8-11(13)18(25)26)32(29,30)22-12-5-3-2-4-10(12)16-20-14(19(27)28)15(23)17(24)21-16/h2-8,22-23H,1H3,(H,25,26)(H,27,28)(H,20,21,24)
InChIKey
HBYBOAQWFMIXIW-UHFFFAOYSA-N
Compound name
2-[2-[(3-carboxy-4-methoxyphenyl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.0529 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06018 199.1
[M+Na]+ 484.04212 205.2
[M-H]- 460.04562 202.0
[M+NH4]+ 479.08672 201.1
[M+K]+ 500.01606 201.0
[M+H-H2O]+ 444.05016 189.7
[M+HCOO]- 506.05110 208.9
[M+CH3COO]- 520.06675 225.7
[M+Na-2H]- 482.02757 200.6
[M]+ 461.05235 202.0
[M]- 461.05345 202.0
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.