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]+ 322.19475 174.6
[M+Na]+ 344.17669 176.2
[M-H]- 320.18019 178.0
[M+NH4]+ 339.22129 184.7
[M+K]+ 360.15063 169.8
[M+H-H2O]+ 304.18473 165.0
[M+HCOO]- 366.18567 182.2
[M+CH3COO]- 380.20132 181.4
[M+Na-2H]- 342.16214 172.9
[M]+ 321.18692 164.7
[M]- 321.18802 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.