CID 135434255

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

Structural Information

Molecular Formula
C19H17N3O6S
SMILES
CCC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H17N3O6S/c1-2-11-7-9-12(10-8-11)29(27,28)22-14-6-4-3-5-13(14)17-20-15(19(25)26)16(23)18(24)21-17/h3-10,22-23H,2H2,1H3,(H,25,26)(H,20,21,24)
InChIKey
ZDPHEOKNLHCIQL-UHFFFAOYSA-N
Compound name
2-[2-[(4-ethylphenyl)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

415.0838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09108 193.8
[M+Na]+ 438.07302 201.2
[M-H]- 414.07652 197.8
[M+NH4]+ 433.11762 198.9
[M+K]+ 454.04696 194.7
[M+H-H2O]+ 398.08106 184.4
[M+HCOO]- 460.08200 205.6
[M+CH3COO]- 474.09765 218.3
[M+Na-2H]- 436.05847 195.9
[M]+ 415.08325 195.2
[M]- 415.08435 195.2
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.