CID 135511192

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

Structural Information

Molecular Formula
C17H20F2N2OS
SMILES
CC(C)C1=C(N=C(NC1=O)SC(C)C)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C17H20F2N2OS/c1-9(2)15-14(8-11-12(18)6-5-7-13(11)19)20-17(21-16(15)22)23-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,20,21,22)
InChIKey
SAJQFXWSNNLKPL-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.12643 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13371 174.7
[M+Na]+ 361.11565 184.0
[M-H]- 337.11915 175.4
[M+NH4]+ 356.16025 186.2
[M+K]+ 377.08959 177.1
[M+H-H2O]+ 321.12369 164.8
[M+HCOO]- 383.12463 184.9
[M+CH3COO]- 397.14028 211.6
[M+Na-2H]- 359.10110 171.1
[M]+ 338.12588 175.6
[M]- 338.12698 175.6
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.