CID 135434206

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

Structural Information

Molecular Formula
C17H12IN3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=CC=C3I
InChI
InChI=1S/C17H12IN3O6S/c18-10-6-2-4-8-12(10)28(26,27)21-11-7-3-1-5-9(11)15-19-13(17(24)25)14(22)16(23)20-15/h1-8,21-22H,(H,24,25)(H,19,20,23)
InChIKey
JXEUYJGCEIKKNT-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(2-iodophenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.94916 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.95644 204.3
[M+Na]+ 535.93838 205.0
[M-H]- 511.94188 201.1
[M+NH4]+ 530.98298 205.3
[M+K]+ 551.91232 204.6
[M+H-H2O]+ 495.94642 191.3
[M+HCOO]- 557.94736 211.6
[M+CH3COO]- 571.96301 221.6
[M+Na-2H]- 533.92383 195.0
[M]+ 512.94861 202.0
[M]- 512.94971 202.0
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.