CID 135434217

5,6-dihydroxy-2-[2-(8-quinolylsulfonylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H14N4O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C20H14N4O6S/c25-17-16(20(27)28)22-18(23-19(17)26)12-7-1-2-8-13(12)24-31(29,30)14-9-3-5-11-6-4-10-21-15(11)14/h1-10,24-25H,(H,27,28)(H,22,23,26)
InChIKey
LDBDVEARUUMNDR-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(quinolin-8-ylsulfonylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.06342 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07070 197.8
[M+Na]+ 461.05264 206.0
[M-H]- 437.05614 201.5
[M+NH4]+ 456.09724 201.3
[M+K]+ 477.02658 199.0
[M+H-H2O]+ 421.06068 188.0
[M+HCOO]- 483.06162 207.6
[M+CH3COO]- 497.07727 222.4
[M+Na-2H]- 459.03809 203.5
[M]+ 438.06287 199.0
[M]- 438.06397 199.0
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.