CID 135434828

2-(butylamino)-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C17H21F2N3O
SMILES
CCCCNC1=NC(=C(C(=O)N1)C)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C17H21F2N3O/c1-4-5-9-20-17-21-15(11(3)16(23)22-17)10(2)14-12(18)7-6-8-13(14)19/h6-8,10H,4-5,9H2,1-3H3,(H2,20,21,22,23)
InChIKey
FCJQYGDRMLYTET-UHFFFAOYSA-N
Compound name
2-(butylamino)-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.16528 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.17256 176.1
[M+Na]+ 344.15450 184.8
[M-H]- 320.15800 176.7
[M+NH4]+ 339.19910 187.4
[M+K]+ 360.12844 178.3
[M+H-H2O]+ 304.16254 165.2
[M+HCOO]- 366.16348 193.5
[M+CH3COO]- 380.17913 212.2
[M+Na-2H]- 342.13995 176.4
[M]+ 321.16473 174.6
[M]- 321.16583 174.6
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

No patent data available for this compound.