CID 135511226

4,5-dibenzyl-2-ethylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C20H20N2OS
SMILES
CCSC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C20H20N2OS/c1-2-24-20-21-18(14-16-11-7-4-8-12-16)17(19(23)22-20)13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,21,22,23)
InChIKey
PZAWBXMRRVUHNV-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-ethylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12964 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13692 178.9
[M+Na]+ 359.11886 187.3
[M-H]- 335.12236 184.6
[M+NH4]+ 354.16346 189.6
[M+K]+ 375.09280 178.9
[M+H-H2O]+ 319.12690 169.0
[M+HCOO]- 381.12784 193.9
[M+CH3COO]- 395.14349 188.7
[M+Na-2H]- 357.10431 180.9
[M]+ 336.12909 180.4
[M]- 336.13019 180.4
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.