CID 135434730

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

Structural Information

Molecular Formula
C17H13ClN4O8S2
SMILES
COC1=CC(=CC(=C1)Cl)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13ClN4O8S2/c1-30-8-2-7(18)3-9(4-8)32(28,29)22-17(27)19-11-6-31-5-10(11)14-20-12(16(25)26)13(23)15(24)21-14/h2-6,23H,1H3,(H,25,26)(H2,19,22,27)(H,20,21,24)
InChIKey
WIUIUAOIMUJVNO-UHFFFAOYSA-N
Compound name
2-[4-[(3-chloro-5-methoxyphenyl)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

499.98633 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.99361 203.7
[M+Na]+ 522.97555 210.6
[M-H]- 498.97905 208.3
[M+NH4]+ 518.02015 208.2
[M+K]+ 538.94949 204.5
[M+H-H2O]+ 482.98359 197.6
[M+HCOO]- 544.98453 208.1
[M+CH3COO]- 559.00018 230.0
[M+Na-2H]- 520.96100 204.6
[M]+ 499.98578 209.6
[M]- 499.98688 209.6
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.