CID 135434720

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

Structural Information

Molecular Formula
C17H13ClN4O7S2
SMILES
CC1=C(C=CC=C1Cl)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13ClN4O7S2/c1-7-9(18)3-2-4-11(7)31(28,29)22-17(27)19-10-6-30-5-8(10)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
RFSGBMKOXSFEJB-UHFFFAOYSA-N
Compound name
2-[4-[(3-chloro-2-methylphenyl)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

483.99142 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.99870 202.2
[M+Na]+ 506.98064 209.7
[M-H]- 482.98414 206.8
[M+NH4]+ 502.02524 207.5
[M+K]+ 522.95458 202.6
[M+H-H2O]+ 466.98868 196.2
[M+HCOO]- 528.98962 206.3
[M+CH3COO]- 543.00527 227.6
[M+Na-2H]- 504.96609 202.4
[M]+ 483.99087 206.8
[M]- 483.99197 206.8
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.