CID 135483828

199851-92-8

Structural Information

Molecular Formula
C17H22N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC(OC)OC)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O3S/c1-4-13-14(10-12-8-6-5-7-9-12)18-17(19-16(13)20)23-11-15(21-2)22-3/h5-9,15H,4,10-11H2,1-3H3,(H,18,19,20)
InChIKey
SVIWOMCBSZNNQI-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.1351 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14238 177.3
[M+Na]+ 357.12432 184.7
[M-H]- 333.12782 179.9
[M+NH4]+ 352.16892 188.3
[M+K]+ 373.09826 179.4
[M+H-H2O]+ 317.13236 168.2
[M+HCOO]- 379.13330 191.2
[M+CH3COO]- 393.14895 207.1
[M+Na-2H]- 355.10977 177.4
[M]+ 334.13455 182.7
[M]- 334.13565 182.7
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.