CID 135456753

Chembl32892

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C17H20N2OS/c1-12-15(13-8-4-2-5-9-13)18-17(19-16(12)20)21-14-10-6-3-7-11-14/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3,(H,18,19,20)
InChIKey
HJVJBDUTFKNEIZ-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-4-phenyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.12964 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 169.1
[M+Na]+ 323.11886 175.7
[M-H]- 299.12236 174.2
[M+NH4]+ 318.16346 181.1
[M+K]+ 339.09280 168.7
[M+H-H2O]+ 283.12690 159.8
[M+HCOO]- 345.12784 180.9
[M+CH3COO]- 359.14349 178.6
[M+Na-2H]- 321.10431 169.7
[M]+ 300.12909 165.6
[M]- 300.13019 165.6
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.