CID 135467725

Chembl35600

Structural Information

Molecular Formula
C17H20N2OS2
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CSC3=CC=CC=C3
InChI
InChI=1S/C17H20N2OS2/c20-16-11-13(12-21-14-7-3-1-4-8-14)18-17(19-16)22-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10,12H2,(H,18,19,20)
InChIKey
VGWRZMHJVMCLQU-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.1017 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10898 171.4
[M+Na]+ 355.09092 177.6
[M-H]- 331.09442 175.7
[M+NH4]+ 350.13552 182.3
[M+K]+ 371.06486 169.3
[M+H-H2O]+ 315.09896 162.8
[M+HCOO]- 377.09990 178.3
[M+CH3COO]- 391.11555 179.9
[M+Na-2H]- 353.07637 171.5
[M]+ 332.10115 168.6
[M]- 332.10225 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.