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

1
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

patents stripe