CID 135511212

2-cyclohexylsulfanyl-4-(2-pyridylmethyl)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H19N3OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC=CC=N3
InChI
InChI=1S/C16H19N3OS/c20-15-11-13(10-12-6-4-5-9-17-12)18-16(19-15)21-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,18,19,20)
InChIKey
KSACYIWKWDGHTI-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.12488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13216 168.7
[M+Na]+ 324.11410 175.0
[M-H]- 300.11760 172.2
[M+NH4]+ 319.15870 179.0
[M+K]+ 340.08804 167.9
[M+H-H2O]+ 284.12214 158.6
[M+HCOO]- 346.12308 179.6
[M+CH3COO]- 360.13873 177.5
[M+Na-2H]- 322.09955 170.6
[M]+ 301.12433 164.9
[M]- 301.12543 164.9
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.