CID 135402734

2-cyclopentylthio-3,4-dihydro-6-(1-phenyl)ethylpyrimidin-4(3h)-one

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCC3
InChI
InChI=1S/C17H20N2OS/c1-12(13-7-3-2-4-8-13)15-11-16(20)19-17(18-15)21-14-9-5-6-10-14/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,18,19,20)
InChIKey
FYTVFEIQYGAZEO-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(1-phenylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.12964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 169.6
[M+Na]+ 323.11886 176.2
[M-H]- 299.12236 175.3
[M+NH4]+ 318.16346 183.5
[M+K]+ 339.09280 170.1
[M+H-H2O]+ 283.12690 161.1
[M+HCOO]- 345.12784 182.8
[M+CH3COO]- 359.14349 179.6
[M+Na-2H]- 321.10431 168.0
[M]+ 300.12909 167.7
[M]- 300.13019 167.7
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.