CID 135496373

Chembl284306

Structural Information

Molecular Formula
C16H18N2OS2
SMILES
C1CCC(C1)SC2=NC(=CC(=O)N2)CSC3=CC=CC=C3
InChI
InChI=1S/C16H18N2OS2/c19-15-10-12(11-20-13-6-2-1-3-7-13)17-16(18-15)21-14-8-4-5-9-14/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,17,18,19)
InChIKey
PZAWZFWNZCZVDQ-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.08606 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09334 169.3
[M+Na]+ 341.07528 177.5
[M-H]- 317.07878 174.8
[M+NH4]+ 336.11988 183.2
[M+K]+ 357.04922 169.9
[M+H-H2O]+ 301.08332 161.9
[M+HCOO]- 363.08426 179.0
[M+CH3COO]- 377.09991 179.3
[M+Na-2H]- 339.06073 167.7
[M]+ 318.08551 168.9
[M]- 318.08661 168.9
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.