CID 135499677

Chembl416034

Structural Information

Molecular Formula
C15H18N2OS2
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CSC2=CC=CC=C2
InChI
InChI=1S/C15H18N2OS2/c1-3-11(2)20-15-16-12(9-14(18)17-15)10-19-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,16,17,18)
InChIKey
WNMUODCZHAZJBL-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.08606 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09334 165.0
[M+Na]+ 329.07528 173.1
[M-H]- 305.07878 167.4
[M+NH4]+ 324.11988 177.6
[M+K]+ 345.04922 165.5
[M+H-H2O]+ 289.08332 157.2
[M+HCOO]- 351.08426 173.9
[M+CH3COO]- 365.09991 200.3
[M+Na-2H]- 327.06073 164.9
[M]+ 306.08551 167.4
[M]- 306.08661 167.4
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.