CID 135407760

Chembl85798

Structural Information

Molecular Formula
C16H18F2N2OS
SMILES
CCC(C1=CC(=O)NC(=N1)SC(C)C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H18F2N2OS/c1-4-10(15-11(17)6-5-7-12(15)18)13-8-14(21)20-16(19-13)22-9(2)3/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKey
RLFYLUFUHNLNGS-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)propyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

324.11078 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11806 170.6
[M+Na]+ 347.10000 179.5
[M-H]- 323.10350 171.1
[M+NH4]+ 342.14460 182.3
[M+K]+ 363.07394 172.8
[M+H-H2O]+ 307.10804 160.6
[M+HCOO]- 369.10898 181.2
[M+CH3COO]- 383.12463 207.4
[M+Na-2H]- 345.08545 168.1
[M]+ 324.11023 170.7
[M]- 324.11133 170.7
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.