CID 135442288

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

Structural Information

Molecular Formula
C19H18N2OS
SMILES
CSC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C19H18N2OS/c1-23-19-20-17(13-15-10-6-3-7-11-15)16(18(22)21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,21,22)
InChIKey
YFYYNAZZZUUECZ-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.11398 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 174.6
[M+Na]+ 345.10320 183.5
[M-H]- 321.10670 180.6
[M+NH4]+ 340.14780 186.0
[M+K]+ 361.07714 175.3
[M+H-H2O]+ 305.11124 165.0
[M+HCOO]- 367.11218 190.0
[M+CH3COO]- 381.12783 184.9
[M+Na-2H]- 343.08865 177.1
[M]+ 322.11343 175.9
[M]- 322.11453 175.9
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.