CID 15958309

1-[(2,6-difluorophenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]-4-thioxo-pyrimidin-2-one

Structural Information

Molecular Formula
C20H18F2N2OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC3=C(C=CC=C3F)F)C
InChI
InChI=1S/C20H18F2N2OS/c1-13-8-14(2)10-15(9-13)11-24-19(26)6-7-23(20(24)25)12-16-17(21)4-3-5-18(16)22/h3-10H,11-12H2,1-2H3
InChIKey
QITAUOMEMVSNSF-UHFFFAOYSA-N
Compound name
1-[(2,6-difluorophenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.11078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11806 185.0
[M+Na]+ 395.10000 197.6
[M-H]- 371.10350 190.8
[M+NH4]+ 390.14460 195.9
[M+K]+ 411.07394 188.5
[M+H-H2O]+ 355.10804 173.3
[M+HCOO]- 417.10898 199.2
[M+CH3COO]- 431.12463 195.5
[M+Na-2H]- 393.08545 183.1
[M]+ 372.11023 187.4
[M]- 372.11133 187.4
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.