CID 135513950

5-ethyl-2-(methylsulfanylmethylsulfanyl)-6-(1-naphthylmethyl)-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C19H20N2OS2
SMILES
CCC1=C(N=C(NC1=O)SCSC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H20N2OS2/c1-3-15-17(20-19(21-18(15)22)24-12-23-2)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11-12H2,1-2H3,(H,20,21,22)
InChIKey
FSGGAECGWRFLRB-UHFFFAOYSA-N
Compound name
5-ethyl-2-(methylsulfanylmethylsulfanyl)-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1017 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10898 177.9
[M+Na]+ 379.09092 187.6
[M-H]- 355.09442 181.1
[M+NH4]+ 374.13552 189.8
[M+K]+ 395.06486 178.4
[M+H-H2O]+ 339.09896 169.8
[M+HCOO]- 401.09990 186.4
[M+CH3COO]- 415.11555 187.3
[M+Na-2H]- 377.07637 179.2
[M]+ 356.10115 181.9
[M]- 356.10225 181.9
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.