CID 135434825

4-[1-(2,6-difluorophenyl)ethyl]-2-(sec-butylamino)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H19F2N3O
SMILES
CCC(C)NC1=NC(=CC(=O)N1)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3O/c1-4-9(2)19-16-20-13(8-14(22)21-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H2,19,20,21,22)
InChIKey
KZWZKEDUILPQKB-UHFFFAOYSA-N
Compound name
2-(butan-2-ylamino)-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.14963 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15691 171.1
[M+Na]+ 330.13885 179.1
[M-H]- 306.14235 171.6
[M+NH4]+ 325.18345 182.6
[M+K]+ 346.11279 173.4
[M+H-H2O]+ 290.14689 160.4
[M+HCOO]- 352.14783 187.9
[M+CH3COO]- 366.16348 208.9
[M+Na-2H]- 328.12430 171.7
[M]+ 307.14908 168.3
[M]- 307.15018 168.3
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.