CID 135434229

5,6-dihydroxy-2-(2-{[(4-nitrophenyl)sulfonyl]amino}phenyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12N4O8S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N4O8S/c22-14-13(17(24)25)18-15(19-16(14)23)11-3-1-2-4-12(11)20-30(28,29)10-7-5-9(6-8-10)21(26)27/h1-8,20,22H,(H,24,25)(H,18,19,23)
InChIKey
VATTULFXZRIGPU-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(4-nitrophenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0376 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.04488 189.1
[M+Na]+ 455.02682 194.0
[M-H]- 431.03032 193.2
[M+NH4]+ 450.07142 191.9
[M+K]+ 471.00076 184.4
[M+H-H2O]+ 415.03486 183.7
[M+HCOO]- 477.03580 202.2
[M+CH3COO]- 491.05145 212.8
[M+Na-2H]- 453.01227 196.2
[M]+ 432.03705 187.4
[M]- 432.03815 187.4
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.