CID 135434199

2-(2-{[(6-chloro-3-methylbenzo[b]thiophen-2-yl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H14ClN3O6S2
SMILES
CC1=C(SC2=C1C=CC(=C2)Cl)S(=O)(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H14ClN3O6S2/c1-9-11-7-6-10(21)8-14(11)31-20(9)32(29,30)24-13-5-3-2-4-12(13)17-22-15(19(27)28)16(25)18(26)23-17/h2-8,24-25H,1H3,(H,27,28)(H,22,23,26)
InChIKey
NJSFRSLOOQOXDM-UHFFFAOYSA-N
Compound name
2-[2-[(6-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.00125 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.00853 206.3
[M+Na]+ 513.99047 217.1
[M-H]- 489.99397 212.3
[M+NH4]+ 509.03507 213.2
[M+K]+ 529.96441 209.0
[M+H-H2O]+ 473.99851 200.7
[M+HCOO]- 535.99945 210.4
[M+CH3COO]- 550.01510 214.3
[M+Na-2H]- 511.97592 208.2
[M]+ 491.00070 213.8
[M]- 491.00180 213.8
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.