CID 135454796

Chembl239337

Structural Information

Molecular Formula
C16H19F2N3O
SMILES
CCN(C)C1=NC(=C(C(=O)N1)C)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3O/c1-5-21(4)16-19-14(10(3)15(22)20-16)9(2)13-11(17)7-6-8-12(13)18/h6-9H,5H2,1-4H3,(H,19,20,22)
InChIKey
HDOCGJCVEXCJAE-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.14963 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15691 170.8
[M+Na]+ 330.13885 180.2
[M-H]- 306.14235 173.1
[M+NH4]+ 325.18345 183.3
[M+K]+ 346.11279 175.3
[M+H-H2O]+ 290.14689 160.0
[M+HCOO]- 352.14783 189.0
[M+CH3COO]- 366.16348 212.6
[M+Na-2H]- 328.12430 171.0
[M]+ 307.14908 170.2
[M]- 307.15018 170.2
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.