CID 135434382

2-(3-{[(4-chlorophenyl)sulfonyl]methyl}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13ClN2O6S
SMILES
C1=CC(=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)CS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClN2O6S/c19-12-4-6-13(7-5-12)28(26,27)9-10-2-1-3-11(8-10)16-20-14(18(24)25)15(22)17(23)21-16/h1-8,22H,9H2,(H,24,25)(H,20,21,23)
InChIKey
VYBKKYSBFHGVAE-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.01828 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02556 189.5
[M+Na]+ 443.00750 199.0
[M-H]- 419.01100 194.0
[M+NH4]+ 438.05210 195.9
[M+K]+ 458.98144 191.6
[M+H-H2O]+ 403.01554 181.5
[M+HCOO]- 465.01648 196.3
[M+CH3COO]- 479.03213 213.4
[M+Na-2H]- 440.99295 191.1
[M]+ 420.01773 193.7
[M]- 420.01883 193.7
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.