CID 135434219

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

Structural Information

Molecular Formula
C18H12N4O6S
SMILES
C1=CC=C(C(=C1)C#N)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H12N4O6S/c19-9-10-5-1-4-8-13(10)29(27,28)22-12-7-3-2-6-11(12)16-20-14(18(25)26)15(23)17(24)21-16/h1-8,22-23H,(H,25,26)(H,20,21,24)
InChIKey
YYYYMPOVBMAOQH-UHFFFAOYSA-N
Compound name
2-[2-[(2-cyanophenyl)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

412.04776 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05504 205.4
[M+Na]+ 435.03698 214.5
[M-H]- 411.04048 207.6
[M+NH4]+ 430.08158 209.4
[M+K]+ 451.01092 208.2
[M+H-H2O]+ 395.04502 189.6
[M+HCOO]- 457.04596 213.9
[M+CH3COO]- 471.06161 225.1
[M+Na-2H]- 433.02243 206.0
[M]+ 412.04721 200.3
[M]- 412.04831 200.3
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.