CID 135434731

5,6-dihydroxy-2-[4-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]-3-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H11F3N4O7S2
SMILES
C1=CC=C(C(=C1)C(F)(F)F)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H11F3N4O7S2/c18-17(19,20)8-3-1-2-4-10(8)33(30,31)24-16(29)21-9-6-32-5-7(9)13-22-11(15(27)28)12(25)14(26)23-13/h1-6,25H,(H,27,28)(H2,21,24,29)(H,22,23,26)
InChIKey
SYORZVFZRNJZIT-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.00214 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.00942 203.4
[M+Na]+ 526.99136 209.8
[M-H]- 502.99486 203.3
[M+NH4]+ 522.03596 206.5
[M+K]+ 542.96530 203.0
[M+H-H2O]+ 486.99940 193.9
[M+HCOO]- 549.00034 207.3
[M+CH3COO]- 563.01599 230.3
[M+Na-2H]- 524.97681 204.8
[M]+ 504.00159 201.9
[M]- 504.00269 201.9
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.