CID 135501669

4,5-dibenzyl-2-(methylsulfanylmethylsulfanyl)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C20H20N2OS2
SMILES
CSCSC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C20H20N2OS2/c1-24-14-25-20-21-18(13-16-10-6-3-7-11-16)17(19(23)22-20)12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,21,22,23)
InChIKey
OXKLZHDSUHHVGC-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1017 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10898 181.6
[M+Na]+ 391.09092 190.3
[M-H]- 367.09442 186.9
[M+NH4]+ 386.13552 191.5
[M+K]+ 407.06486 180.5
[M+H-H2O]+ 351.09896 172.5
[M+HCOO]- 413.09990 191.5
[M+CH3COO]- 427.11555 190.6
[M+Na-2H]- 389.07637 182.2
[M]+ 368.10115 183.9
[M]- 368.10225 183.9
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.