CID 135400931

Chembl325541

Structural Information

Molecular Formula
C15H16N2OS
SMILES
CC1=CC(=CC=C1)CC2=CC(=O)NC(=N2)SCC=C
InChI
InChI=1S/C15H16N2OS/c1-3-7-19-15-16-13(10-14(18)17-15)9-12-6-4-5-11(2)8-12/h3-6,8,10H,1,7,9H2,2H3,(H,16,17,18)
InChIKey
XVQJSTFEYGSQBC-UHFFFAOYSA-N
Compound name
4-[(3-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.09833 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.10561 161.0
[M+Na]+ 295.08755 170.5
[M-H]- 271.09105 164.1
[M+NH4]+ 290.13215 174.9
[M+K]+ 311.06149 163.3
[M+H-H2O]+ 255.09559 152.9
[M+HCOO]- 317.09653 176.5
[M+CH3COO]- 331.11218 195.4
[M+Na-2H]- 293.07300 162.9
[M]+ 272.09778 162.9
[M]- 272.09888 162.9
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.