CID 135434398

2-[3-({[(2-chlorophenyl)sulfonyl]amino}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H11ClN4O7S2
SMILES
C1=CC=C(C(=C1)S(=O)(=O)NC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C16H11ClN4O7S2/c17-7-3-1-2-4-9(7)30(27,28)21-16(26)18-8-5-6-29-12(8)13-19-10(15(24)25)11(22)14(23)20-13/h1-6,22H,(H,24,25)(H2,18,21,26)(H,19,20,23)
InChIKey
LRDDMLSPUHNOMK-UHFFFAOYSA-N
Compound name
2-[3-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.97577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.98305 197.6
[M+Na]+ 492.96499 205.0
[M-H]- 468.96849 202.2
[M+NH4]+ 488.00959 203.3
[M+K]+ 508.93893 198.0
[M+H-H2O]+ 452.97303 191.7
[M+HCOO]- 514.97397 202.2
[M+CH3COO]- 528.98962 223.4
[M+Na-2H]- 490.95044 199.0
[M]+ 469.97522 201.5
[M]- 469.97632 201.5
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.