CID 135428083

Chembl109538

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CC1=CC(=CC=C1)CC2=CC(=O)NC(=N2)SCC=C(C)C
InChI
InChI=1S/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)
InChIKey
FYBIVDXKQKQQOA-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enylsulfanyl)-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.12964 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 169.8
[M+Na]+ 323.11886 178.2
[M-H]- 299.12236 172.7
[M+NH4]+ 318.16346 182.6
[M+K]+ 339.09280 171.0
[M+H-H2O]+ 283.12690 161.4
[M+HCOO]- 345.12784 183.6
[M+CH3COO]- 359.14349 201.5
[M+Na-2H]- 321.10431 169.7
[M]+ 300.12909 171.8
[M]- 300.13019 171.8
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.