CID 135499671

Chembl32862

Structural Information

Molecular Formula
C18H22N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CCC3=CC=CC=C3
InChI
InChI=1S/C18H22N2OS/c21-17-13-15(12-11-14-7-3-1-4-8-14)19-18(20-17)22-16-9-5-2-6-10-16/h1,3-4,7-8,13,16H,2,5-6,9-12H2,(H,19,20,21)
InChIKey
IQIPRNDOQXBIDI-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 172.8
[M+Na]+ 337.13452 178.1
[M-H]- 313.13802 177.3
[M+NH4]+ 332.17912 183.9
[M+K]+ 353.10846 170.9
[M+H-H2O]+ 297.14256 163.0
[M+HCOO]- 359.14350 184.3
[M+CH3COO]- 373.15915 181.5
[M+Na-2H]- 335.11997 173.7
[M]+ 314.14475 169.2
[M]- 314.14585 169.2
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.