CID 135434568

5,6-dihydroxy-2-[3-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H10F3N3O6S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C16H10F3N3O6S2/c17-16(18,19)7-2-1-3-8(6-7)30(27,28)22-9-4-5-29-12(9)13-20-10(15(25)26)11(23)14(24)21-13/h1-6,22-23H,(H,25,26)(H,20,21,24)
InChIKey
NQIYMOFVMLSPBP-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.9963 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.00358 195.5
[M+Na]+ 483.98552 204.0
[M-H]- 459.98902 195.7
[M+NH4]+ 479.03012 201.0
[M+K]+ 499.95946 196.4
[M+H-H2O]+ 443.99356 186.3
[M+HCOO]- 505.99450 199.5
[M+CH3COO]- 520.01015 220.6
[M+Na-2H]- 481.97097 196.0
[M]+ 460.99575 194.4
[M]- 460.99685 194.4
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.