CID 135442281

Chembl315450

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCCC3
InChI
InChI=1S/C18H22N2OS/c1-13(14-8-4-2-5-9-14)16-12-17(21)20-18(19-16)22-15-10-6-3-7-11-15/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H,19,20,21)
InChIKey
KPLKLISVBLMWNB-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(1-phenylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 172.8
[M+Na]+ 337.13452 177.7
[M-H]- 313.13802 177.4
[M+NH4]+ 332.17912 183.8
[M+K]+ 353.10846 171.0
[M+H-H2O]+ 297.14256 163.2
[M+HCOO]- 359.14350 183.2
[M+CH3COO]- 373.15915 181.4
[M+Na-2H]- 335.11997 172.7
[M]+ 314.14475 168.6
[M]- 314.14585 168.6
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.