CID 135524739

4(3h)-pyrimidinone, 6-[1-(2,6-difluorophenyl)ethyl]-2-[[2-(methylthio)ethyl]amino]-

Structural Information

Molecular Formula
C15H17F2N3OS
SMILES
CC(C1=CC(=O)NC(=N1)NCCSC)C2=C(C=CC=C2F)F
InChI
InChI=1S/C15H17F2N3OS/c1-9(14-10(16)4-3-5-11(14)17)12-8-13(21)20-15(19-12)18-6-7-22-2/h3-5,8-9H,6-7H2,1-2H3,(H2,18,19,20,21)
InChIKey
VIAAOYRHERKBPA-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.10605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11333 170.8
[M+Na]+ 348.09527 179.5
[M-H]- 324.09877 171.2
[M+NH4]+ 343.13987 182.2
[M+K]+ 364.06921 172.3
[M+H-H2O]+ 308.10331 160.4
[M+HCOO]- 370.10425 183.7
[M+CH3COO]- 384.11990 208.6
[M+Na-2H]- 346.08072 170.4
[M]+ 325.10550 170.4
[M]- 325.10660 170.4
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.