CID 135434565

2-(3-{(2e)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H12F3N3O6S
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)/C=C/C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H12F3N3O6S/c20-19(21,22)31-10-3-1-2-9(8-10)4-5-12(26)23-11-6-7-32-15(11)16-24-13(18(29)30)14(27)17(28)25-16/h1-8,27H,(H,23,26)(H,29,30)(H,24,25,28)/b5-4+
InChIKey
HCGDDVPQQYNWKY-SNAWJCMRSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0399 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04718 200.2
[M+Na]+ 490.02912 207.6
[M-H]- 466.03262 200.8
[M+NH4]+ 485.07372 205.2
[M+K]+ 506.00306 200.9
[M+H-H2O]+ 450.03716 189.6
[M+HCOO]- 512.03810 209.0
[M+CH3COO]- 526.05375 224.4
[M+Na-2H]- 488.01457 197.7
[M]+ 467.03935 199.1
[M]- 467.04045 199.1
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.