CID 5276661

Chembl189491

Structural Information

Molecular Formula
C12H11FN2O2
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC(=CC=C2)F
InChI
InChI=1S/C12H11FN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-3-2-4-10(13)5-9/h2-6H,7H2,1H3,(H,14,16,17)
InChIKey
FAEWBTNEARLWTC-UHFFFAOYSA-N
Compound name
1-[(3-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

234.08046 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08774 148.1
[M+Na]+ 257.06968 159.5
[M-H]- 233.07318 150.6
[M+NH4]+ 252.11428 163.1
[M+K]+ 273.04362 154.1
[M+H-H2O]+ 217.07772 139.2
[M+HCOO]- 279.07866 168.7
[M+CH3COO]- 293.09431 188.8
[M+Na-2H]- 255.05513 153.3
[M]+ 234.07991 147.6
[M]- 234.08101 147.6
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

patents stripe