CID 135511228

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

Structural Information

Molecular Formula
C25H22N2OS
SMILES
C1=CC=C(C=C1)CC2=C(N=C(NC2=O)SCC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C25H22N2OS/c28-24-22(16-19-10-4-1-5-11-19)23(17-20-12-6-2-7-13-20)26-25(27-24)29-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,26,27,28)
InChIKey
LEUJJYBFPITVPE-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-benzylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1453 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15258 195.9
[M+Na]+ 421.13452 203.4
[M-H]- 397.13802 204.0
[M+NH4]+ 416.17912 203.3
[M+K]+ 437.10846 193.3
[M+H-H2O]+ 381.14256 184.3
[M+HCOO]- 443.14350 210.3
[M+CH3COO]- 457.15915 204.2
[M+Na-2H]- 419.11997 197.9
[M]+ 398.14475 196.1
[M]- 398.14585 196.1
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.