CID 3021530

4(1h)-pyrimidinone, 5-((dicyclohexylamino)methyl)-2,3-dihydro-2-thioxo-

Structural Information

Molecular Formula
C17H27N3OS
SMILES
C1CCC(CC1)N(CC2=CNC(=S)NC2=O)C3CCCCC3
InChI
InChI=1S/C17H27N3OS/c21-16-13(11-18-17(22)19-16)12-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11,14-15H,1-10,12H2,(H2,18,19,21,22)
InChIKey
CBCLPOVTEOQJIW-UHFFFAOYSA-N
Compound name
5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.18747 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.194746 174.6
[M+Na]+ 344.176688 176.2
[M-H]- 320.180194 178.0
[M+NH4]+ 339.221293 184.7
[M+K]+ 360.150628 169.8
[M+H-H2O]+ 304.184730 165.0
[M+HCOO]- 366.185671 182.2
[M+CH3COO]- 380.201321 181.4
[M+Na-2H]- 342.162136 172.9
[M]+ 321.18692142 164.7
[M]- 321.18801858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.