CID 16095237

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

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
CCC1=C(NC(=S)NC1=O)CC2=CC(=CC=C2)OCC=C
InChI
InChI=1S/C16H18N2O2S/c1-3-8-20-12-7-5-6-11(9-12)10-14-13(4-2)15(19)18-16(21)17-14/h3,5-7,9H,1,4,8,10H2,2H3,(H2,17,18,19,21)
InChIKey
XSBYYTXSHKWTTH-UHFFFAOYSA-N
Compound name
5-ethyl-6-[(3-prop-2-enoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1089 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 168.7
[M+Na]+ 325.09812 178.2
[M-H]- 301.10162 170.5
[M+NH4]+ 320.14272 180.8
[M+K]+ 341.07206 169.8
[M+H-H2O]+ 285.10616 160.7
[M+HCOO]- 347.10710 182.6
[M+CH3COO]- 361.12275 198.6
[M+Na-2H]- 323.08357 169.0
[M]+ 302.10835 170.2
[M]- 302.10945 170.2
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.