CID 135417316

Chembl35548

Structural Information

Molecular Formula
C16H20N2OS2
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)CSC2=CC=CC=C2
InChI
InChI=1S/C16H20N2OS2/c1-4-11(2)21-16-17-14(12(3)15(19)18-16)10-20-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKey
XUHSUNVDMGDYFO-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.1017 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10898 169.1
[M+Na]+ 343.09092 177.5
[M-H]- 319.09442 171.6
[M+NH4]+ 338.13552 181.3
[M+K]+ 359.06486 169.7
[M+H-H2O]+ 303.09896 161.2
[M+HCOO]- 365.09990 177.5
[M+CH3COO]- 379.11555 204.4
[M+Na-2H]- 341.07637 167.8
[M]+ 320.10115 172.2
[M]- 320.10225 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.