CID 11695450

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

Structural Information

Molecular Formula
C16H20N2OS2
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CCSC)C
InChI
InChI=1S/C16H20N2OS2/c1-12-8-13(2)10-14(9-12)11-18-15(20)4-5-17(16(18)19)6-7-21-3/h4-5,8-10H,6-7,11H2,1-3H3
InChIKey
PLLZXPLOJFYOFA-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.1017 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10898 168.9
[M+Na]+ 343.09092 179.9
[M-H]- 319.09442 173.5
[M+NH4]+ 338.13552 182.4
[M+K]+ 359.06486 171.9
[M+H-H2O]+ 303.09896 161.0
[M+HCOO]- 365.09990 179.8
[M+CH3COO]- 379.11555 207.6
[M+Na-2H]- 341.07637 167.4
[M]+ 320.10115 174.4
[M]- 320.10225 174.4
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.