CID 135402798

189057-53-2

Structural Information

Molecular Formula
C20H20N2OS
SMILES
C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C20H20N2OS/c23-19-13-16(21-20(22-19)24-17-9-2-3-10-17)12-15-8-5-7-14-6-1-4-11-18(14)15/h1,4-8,11,13,17H,2-3,9-10,12H2,(H,21,22,23)
InChIKey
AOWDXFDHIHDNHD-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.12964 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13692 178.2
[M+Na]+ 359.11886 186.2
[M-H]- 335.12236 184.7
[M+NH4]+ 354.16346 191.7
[M+K]+ 375.09280 178.3
[M+H-H2O]+ 319.12690 169.3
[M+HCOO]- 381.12784 191.3
[M+CH3COO]- 395.14349 187.9
[M+Na-2H]- 357.10431 178.5
[M]+ 336.12909 177.1
[M]- 336.13019 177.1
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.