CID 135434472

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

Structural Information

Molecular Formula
C19H14F3N3O6S
SMILES
C1=CC=C(C(=C1)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C19H14F3N3O6S/c20-19(21,22)10-4-2-1-3-9(10)5-7-31-18(30)23-11-6-8-32-14(11)15-24-12(17(28)29)13(26)16(27)25-15/h1-4,6,8,26H,5,7H2,(H,23,30)(H,28,29)(H,24,25,27)
InChIKey
ZRLKWHIEUHIIMV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[2-[2-(trifluoromethyl)phenyl]ethoxycarbonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.05554 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06282 200.6
[M+Na]+ 492.04476 207.6
[M-H]- 468.04826 201.1
[M+NH4]+ 487.08936 205.6
[M+K]+ 508.01870 201.5
[M+H-H2O]+ 452.05280 189.9
[M+HCOO]- 514.05374 209.2
[M+CH3COO]- 528.06939 225.0
[M+Na-2H]- 490.03021 198.1
[M]+ 469.05499 200.1
[M]- 469.05609 200.1
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.