CID 135450811

Chembl87279

Structural Information

Molecular Formula
C19H22F2N2OS
SMILES
CCC(C1=CC(=O)NC(=N1)SC2CCCCC2)C3=C(C=CC=C3F)F
InChI
InChI=1S/C19H22F2N2OS/c1-2-13(18-14(20)9-6-10-15(18)21)16-11-17(24)23-19(22-16)25-12-7-4-3-5-8-12/h6,9-13H,2-5,7-8H2,1H3,(H,22,23,24)
InChIKey
BDWDLPAPUOEPNI-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[1-(2,6-difluorophenyl)propyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

364.1421 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14938 183.0
[M+Na]+ 387.13132 189.3
[M-H]- 363.13482 185.3
[M+NH4]+ 382.17592 192.4
[M+K]+ 403.10526 181.4
[M+H-H2O]+ 347.13936 171.6
[M+HCOO]- 409.14030 190.9
[M+CH3COO]- 423.15595 190.6
[M+Na-2H]- 385.11677 179.8
[M]+ 364.14155 178.1
[M]- 364.14265 178.1
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.