CID 135402808

Thio-dabo 7f

Structural Information

Molecular Formula
C17H20N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC=CC=C3
InChI
InChI=1S/C17H20N2OS/c20-16-12-14(11-13-7-3-1-4-8-13)18-17(19-16)21-15-9-5-2-6-10-15/h1,3-4,7-8,12,15H,2,5-6,9-11H2,(H,18,19,20)
InChIKey
LAVIBRZWCHONGE-UHFFFAOYSA-N
Compound name
4-benzyl-2-cyclohexylsulfanyl-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 168.6
[M+Na]+ 323.11886 174.4
[M-H]- 299.12236 173.3
[M+NH4]+ 318.16346 180.3
[M+K]+ 339.09280 167.4
[M+H-H2O]+ 283.12690 159.1
[M+HCOO]- 345.12784 180.5
[M+CH3COO]- 359.14349 177.8
[M+Na-2H]- 321.10431 170.0
[M]+ 300.12909 164.7
[M]- 300.13019 164.7
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.