CID 16074139

1-[(e)-4-aminobut-2-enyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C9H10F3N3O2
SMILES
C1=C(C(=O)NC(=O)N1C/C=C/CN)C(F)(F)F
InChI
InChI=1S/C9H10F3N3O2/c10-9(11,12)6-5-15(4-2-1-3-13)8(17)14-7(6)16/h1-2,5H,3-4,13H2,(H,14,16,17)/b2-1+
InChIKey
JTDZGEHROCVINA-OWOJBTEDSA-N
Compound name
1-[(E)-4-aminobut-2-enyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.07251 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07979 150.2
[M+Na]+ 272.06173 160.6
[M-H]- 248.06523 146.2
[M+NH4]+ 267.10633 164.1
[M+K]+ 288.03567 155.3
[M+H-H2O]+ 232.06977 140.9
[M+HCOO]- 294.07071 167.2
[M+CH3COO]- 308.08636 190.9
[M+Na-2H]- 270.04718 154.0
[M]+ 249.07196 145.2
[M]- 249.07306 145.2
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.