CID 135511214

2-cyclopentylsulfanyl-4-(3-pyridylmethyl)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C15H17N3OS
SMILES
C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=CN=CC=C3
InChI
InChI=1S/C15H17N3OS/c19-14-9-12(8-11-4-3-7-16-10-11)17-15(18-14)20-13-5-1-2-6-13/h3-4,7,9-10,13H,1-2,5-6,8H2,(H,17,18,19)
InChIKey
PMIMVIBZODYNLE-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.10922 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.11650 164.7
[M+Na]+ 310.09844 172.7
[M-H]- 286.10194 169.3
[M+NH4]+ 305.14304 177.9
[M+K]+ 326.07238 166.3
[M+H-H2O]+ 270.10648 155.6
[M+HCOO]- 332.10742 178.4
[M+CH3COO]- 346.12307 175.0
[M+Na-2H]- 308.08389 165.0
[M]+ 287.10867 163.2
[M]- 287.10977 163.2
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.