CID 135513777

5-ethyl-2-[(ethylthiomethyl)thio]-6-(1-naphthylmethyl)pyrimidin-4(1h)-one

Structural Information

Molecular Formula
C20H22N2OS2
SMILES
CCC1=C(N=C(NC1=O)SCSCC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H22N2OS2/c1-3-16-18(21-20(22-19(16)23)25-13-24-4-2)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-11H,3-4,12-13H2,1-2H3,(H,21,22,23)
InChIKey
RLPQJHRIEUXMHI-UHFFFAOYSA-N
Compound name
5-ethyl-2-(ethylsulfanylmethylsulfanyl)-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.11737 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12465 181.9
[M+Na]+ 393.10659 191.2
[M-H]- 369.11009 185.0
[M+NH4]+ 388.15119 193.3
[M+K]+ 409.08053 181.8
[M+H-H2O]+ 353.11463 173.7
[M+HCOO]- 415.11557 190.1
[M+CH3COO]- 429.13122 190.9
[M+Na-2H]- 391.09204 182.8
[M]+ 370.11682 186.3
[M]- 370.11792 186.3
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.