CID 16095225

6-[(3-but-3-enylphenyl)methyl]-5-ethyl-2-thioxo-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CCC1=C(NC(=S)NC1=O)CC2=CC=CC(=C2)CCC=C
InChI
InChI=1S/C17H20N2OS/c1-3-5-7-12-8-6-9-13(10-12)11-15-14(4-2)16(20)19-17(21)18-15/h3,6,8-10H,1,4-5,7,11H2,2H3,(H2,18,19,20,21)
InChIKey
QIPVRMPOWIBLRE-UHFFFAOYSA-N
Compound name
6-[(3-but-3-enylphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.12964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 169.4
[M+Na]+ 323.11886 178.7
[M-H]- 299.12236 171.1
[M+NH4]+ 318.16346 181.7
[M+K]+ 339.09280 169.5
[M+H-H2O]+ 283.12690 161.4
[M+HCOO]- 345.12784 182.8
[M+CH3COO]- 359.14349 199.5
[M+Na-2H]- 321.10431 169.1
[M]+ 300.12909 169.9
[M]- 300.13019 169.9
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.