CID 135524730

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

Structural Information

Molecular Formula
C15H17F2N3OS
SMILES
CC1=C(N=C(NC1=O)NCCSC)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H17F2N3OS/c1-9-13(8-10-11(16)4-3-5-12(10)17)19-15(20-14(9)21)18-6-7-22-2/h3-5H,6-8H2,1-2H3,(H2,18,19,20,21)
InChIKey
NRQYMLMDHCMKDM-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11333 171.1
[M+Na]+ 348.09527 181.0
[M-H]- 324.09877 171.8
[M+NH4]+ 343.13987 182.8
[M+K]+ 364.06921 173.2
[M+H-H2O]+ 308.10331 160.7
[M+HCOO]- 370.10425 185.0
[M+CH3COO]- 384.11990 208.9
[M+Na-2H]- 346.08072 171.0
[M]+ 325.10550 171.6
[M]- 325.10660 171.6
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.