CID 11553665

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

Structural Information

Molecular Formula
C27H26N2OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C27H26N2OS/c1-20-15-21(2)17-22(16-20)18-29-26(31)13-14-28(27(29)30)19-25(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-17,25H,18-19H2,1-2H3
InChIKey
KVSNHVHXPJYVAT-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(2,2-diphenylethyl)-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.17657 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18385 205.4
[M+Na]+ 449.16579 213.9
[M-H]- 425.16929 215.3
[M+NH4]+ 444.21039 212.7
[M+K]+ 465.13973 204.4
[M+H-H2O]+ 409.17383 193.3
[M+HCOO]- 471.17477 219.6
[M+CH3COO]- 485.19042 213.9
[M+Na-2H]- 447.15124 204.1
[M]+ 426.17602 207.6
[M]- 426.17712 207.6
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.