CID 135483890

199852-04-5

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CC(C)C1=C(N=C(NC1=O)SCC2OCCO2)CC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O3S/c1-12(2)16-14(10-13-6-4-3-5-7-13)19-18(20-17(16)21)24-11-15-22-8-9-23-15/h3-7,12,15H,8-11H2,1-2H3,(H,19,20,21)
InChIKey
GSYOSEFHNNIGIM-UHFFFAOYSA-N
Compound name
4-benzyl-2-(1,3-dioxolan-2-ylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.1351 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 181.5
[M+Na]+ 369.12432 188.6
[M-H]- 345.12782 188.7
[M+NH4]+ 364.16892 191.1
[M+K]+ 385.09826 185.3
[M+H-H2O]+ 329.13236 173.2
[M+HCOO]- 391.13330 193.2
[M+CH3COO]- 405.14895 191.3
[M+Na-2H]- 367.10977 179.8
[M]+ 346.13455 184.1
[M]- 346.13565 184.1
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.