CID 135496389

199851-94-0

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC2OCCO2)CC3=CC=CC=C3
InChI
InChI=1S/C17H20N2O3S/c1-2-13-14(10-12-6-4-3-5-7-12)18-17(19-16(13)20)23-11-15-21-8-9-22-15/h3-7,15H,2,8-11H2,1H3,(H,18,19,20)
InChIKey
DVBGUZHIQWZOCT-UHFFFAOYSA-N
Compound name
4-benzyl-2-(1,3-dioxolan-2-ylmethylsulfanyl)-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.11948 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12676 176.7
[M+Na]+ 355.10870 184.7
[M-H]- 331.11220 184.0
[M+NH4]+ 350.15330 187.0
[M+K]+ 371.08264 181.1
[M+H-H2O]+ 315.11674 168.5
[M+HCOO]- 377.11768 189.8
[M+CH3COO]- 391.13333 187.1
[M+Na-2H]- 353.09415 176.6
[M]+ 332.11893 179.6
[M]- 332.12003 179.6
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.