CID 135434350

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

Structural Information

Molecular Formula
C15H11N3O6S2
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=CS2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H11N3O6S2/c19-12-11(15(21)22)16-13(17-14(12)20)8-3-1-4-9(7-8)18-26(23,24)10-5-2-6-25-10/h1-7,18-19H,(H,21,22)(H,16,17,20)
InChIKey
AHYDQTFPGMBDLW-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(thiophen-2-ylsulfonylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.00894 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.01622 184.8
[M+Na]+ 415.99816 193.2
[M-H]- 392.00166 189.0
[M+NH4]+ 411.04276 193.1
[M+K]+ 431.97210 186.1
[M+H-H2O]+ 376.00620 178.0
[M+HCOO]- 438.00714 193.9
[M+CH3COO]- 452.02279 208.8
[M+Na-2H]- 413.98361 186.2
[M]+ 393.00839 186.6
[M]- 393.00949 186.6
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.