CID 54692257

Chembl436212

Structural Information

Molecular Formula
C11H7F3N2O6
SMILES
C1=C(C(=O)NC(=O)N1C/C=C\2/C(=C(C(=O)O2)O)O)C(F)(F)F
InChI
InChI=1S/C11H7F3N2O6/c12-11(13,14)4-3-16(10(21)15-8(4)19)2-1-5-6(17)7(18)9(20)22-5/h1,3,17-18H,2H2,(H,15,19,21)/b5-1-
InChIKey
GVZZUUQQSFUADF-KTAJNNJTSA-N
Compound name
1-[(2Z)-2-(3,4-dihydroxy-5-oxofuran-2-ylidene)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.02563 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03291 162.1
[M+Na]+ 343.01485 173.9
[M-H]- 319.01835 160.8
[M+NH4]+ 338.05945 172.6
[M+K]+ 358.98879 169.5
[M+H-H2O]+ 303.02289 153.4
[M+HCOO]- 365.02383 175.6
[M+CH3COO]- 379.03948 196.4
[M+Na-2H]- 341.00030 162.9
[M]+ 320.02508 159.7
[M]- 320.02618 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.