CID 135434375

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

Structural Information

Molecular Formula
C17H13N3O6S
SMILES
C1=CC=NC(=C1)S(=O)(=O)CC2=CC(=CC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13N3O6S/c21-14-13(17(23)24)19-15(20-16(14)22)11-5-3-4-10(8-11)9-27(25,26)12-6-1-2-7-18-12/h1-8,21H,9H2,(H,23,24)(H,19,20,22)
InChIKey
POBSSPSCCQKQBM-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(pyridin-2-ylsulfonylmethyl)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.05252 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05980 186.3
[M+Na]+ 410.04174 194.9
[M-H]- 386.04524 189.2
[M+NH4]+ 405.08634 191.3
[M+K]+ 426.01568 188.2
[M+H-H2O]+ 370.04978 176.9
[M+HCOO]- 432.05072 196.6
[M+CH3COO]- 446.06637 208.5
[M+Na-2H]- 408.02719 189.2
[M]+ 387.05197 187.7
[M]- 387.05307 187.7
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.