CID 135501659

Chembl83870

Structural Information

Molecular Formula
C18H20F2N2OS
SMILES
CC(C1=CC(=O)NC(=N1)SC2CCCCC2)C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H20F2N2OS/c1-11(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)
InChIKey
CYLJSOXMKZQFQS-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.12643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13371 178.8
[M+Na]+ 373.11565 185.5
[M-H]- 349.11915 181.3
[M+NH4]+ 368.16025 188.8
[M+K]+ 389.08959 177.9
[M+H-H2O]+ 333.12369 167.5
[M+HCOO]- 395.12463 187.0
[M+CH3COO]- 409.14028 186.8
[M+Na-2H]- 371.10110 176.0
[M]+ 350.12588 173.5
[M]- 350.12698 173.5
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.