CID 135428110

199852-44-3

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CCC1=C(N=C(NC1=O)SCC=C)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C18H22N2OS/c1-5-7-22-18-19-16(15(6-2)17(21)20-18)11-14-9-12(3)8-13(4)10-14/h5,8-10H,1,6-7,11H2,2-4H3,(H,19,20,21)
InChIKey
FKTMKVQZPQMUGC-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 173.7
[M+Na]+ 337.13452 183.6
[M-H]- 313.13802 177.0
[M+NH4]+ 332.17912 186.5
[M+K]+ 353.10846 175.7
[M+H-H2O]+ 297.14256 165.4
[M+HCOO]- 359.14350 188.0
[M+CH3COO]- 373.15915 206.7
[M+Na-2H]- 335.11997 172.7
[M]+ 314.14475 177.5
[M]- 314.14585 177.5
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.