CID 11660070

1-benzyl-3-[(3,5-dimethylphenyl)methyl]-2-thioxo-pyrimidin-4-one

Structural Information

Molecular Formula
C20H20N2OS
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=S)CC3=CC=CC=C3)C
InChI
InChI=1S/C20H20N2OS/c1-15-10-16(2)12-18(11-15)14-22-19(23)8-9-21(20(22)24)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKey
UCSZGGNPZZMCHX-UHFFFAOYSA-N
Compound name
1-benzyl-3-[(3,5-dimethylphenyl)methyl]-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.12964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13692 179.1
[M+Na]+ 359.11886 190.0
[M-H]- 335.12236 187.0
[M+NH4]+ 354.16346 191.1
[M+K]+ 375.09280 181.9
[M+H-H2O]+ 319.12690 169.2
[M+HCOO]- 381.12784 195.6
[M+CH3COO]- 395.14349 190.2
[M+Na-2H]- 357.10431 179.9
[M]+ 336.12909 182.6
[M]- 336.13019 182.6
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.