CID 135462276

Chembl35550

Structural Information

Molecular Formula
C21H22N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H22N2OS/c24-20-14-17(22-21(23-20)25-18-10-2-1-3-11-18)13-16-9-6-8-15-7-4-5-12-19(15)16/h4-9,12,14,18H,1-3,10-11,13H2,(H,22,23,24)
InChIKey
FNYYYSZHBJDUSR-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

350.1453 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 181.2
[M+Na]+ 373.13452 187.5
[M-H]- 349.13802 186.6
[M+NH4]+ 368.17912 191.9
[M+K]+ 389.10846 179.1
[M+H-H2O]+ 333.14256 171.0
[M+HCOO]- 395.14350 191.5
[M+CH3COO]- 409.15915 189.5
[M+Na-2H]- 371.11997 183.3
[M]+ 350.14475 177.8
[M]- 350.14585 177.8
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