CID 11574265

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

Structural Information

Molecular Formula
C20H19ClN2OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC3=CC=CC=C3Cl)C
InChI
InChI=1S/C20H19ClN2OS/c1-14-9-15(2)11-16(10-14)12-23-19(25)7-8-22(20(23)24)13-17-5-3-4-6-18(17)21/h3-11H,12-13H2,1-2H3
InChIKey
DBPCZQBUHIEAAX-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09067 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09795 184.8
[M+Na]+ 393.07989 197.0
[M-H]- 369.08339 192.8
[M+NH4]+ 388.12449 196.6
[M+K]+ 409.05383 187.8
[M+H-H2O]+ 353.08793 175.5
[M+HCOO]- 415.08887 196.6
[M+CH3COO]- 429.10452 195.8
[M+Na-2H]- 391.06534 184.4
[M]+ 370.09012 190.8
[M]- 370.09122 190.8
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.