CID 135433139

2-[2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H11N5O7S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=CC4=NON=C43
InChI
InChI=1S/C17H11N5O7S/c23-14-13(17(25)26)18-15(19-16(14)24)8-4-1-2-5-9(8)22-30(27,28)11-7-3-6-10-12(11)21-29-20-10/h1-7,22-23H,(H,25,26)(H,18,19,24)
InChIKey
APYTXVQLNITVJQ-UHFFFAOYSA-N
Compound name
2-[2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.03793 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.04521 193.5
[M+Na]+ 452.02715 204.0
[M-H]- 428.03065 198.4
[M+NH4]+ 447.07175 197.0
[M+K]+ 468.00109 199.0
[M+H-H2O]+ 412.03519 185.1
[M+HCOO]- 474.03613 204.9
[M+CH3COO]- 488.05178 202.1
[M+Na-2H]- 450.01260 198.9
[M]+ 429.03738 198.5
[M]- 429.03848 198.5
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.