CID 135434628

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

Structural Information

Molecular Formula
C16H11FN4O7S2
SMILES
C1=CC(=CC=C1F)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H11FN4O7S2/c17-7-1-3-8(4-2-7)30(27,28)21-16(26)18-10-6-29-5-9(10)13-19-11(15(24)25)12(22)14(23)20-13/h1-6,22H,(H,24,25)(H2,18,21,26)(H,19,20,23)
InChIKey
HQMDXKQKCXEZME-UHFFFAOYSA-N
Compound name
2-[4-[(4-fluorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0053 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01258 195.3
[M+Na]+ 476.99452 202.2
[M-H]- 452.99802 198.0
[M+NH4]+ 472.03912 200.5
[M+K]+ 492.96846 195.5
[M+H-H2O]+ 437.00256 187.2
[M+HCOO]- 499.00350 203.0
[M+CH3COO]- 513.01915 222.6
[M+Na-2H]- 474.97997 196.2
[M]+ 454.00475 196.1
[M]- 454.00585 196.1
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.