CID 135499670

2-(cyclohexylthio)-6-phenylpyrimidin-4(3h)-one

Structural Information

Molecular Formula
C16H18N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(18-15)20-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,17,18,19)
InChIKey
LEAQZZVQIKOKIK-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-phenyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.11398 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12126 164.4
[M+Na]+ 309.10320 170.7
[M-H]- 285.10670 169.3
[M+NH4]+ 304.14780 176.7
[M+K]+ 325.07714 163.9
[M+H-H2O]+ 269.11124 155.1
[M+HCOO]- 331.11218 176.6
[M+CH3COO]- 345.12783 174.0
[M+Na-2H]- 307.08865 166.3
[M]+ 286.11343 160.2
[M]- 286.11453 160.2
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.