CID 135410310

199852-43-2

Structural Information

Molecular Formula
C16H18N2OS
SMILES
CCC1=C(N=C(NC1=O)SCC=C)CC2=CC=CC=C2
InChI
InChI=1S/C16H18N2OS/c1-3-10-20-16-17-14(13(4-2)15(19)18-16)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,17,18,19)
InChIKey
UNFBOYLJBBGKHB-UHFFFAOYSA-N
Compound name
4-benzyl-5-ethyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.11398 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12126 165.3
[M+Na]+ 309.10320 174.4
[M-H]- 285.10670 168.2
[M+NH4]+ 304.14780 178.7
[M+K]+ 325.07714 166.9
[M+H-H2O]+ 269.11124 156.9
[M+HCOO]- 331.11218 180.4
[M+CH3COO]- 345.12783 198.4
[M+Na-2H]- 307.08865 166.7
[M]+ 286.11343 167.6
[M]- 286.11453 167.6
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.