CID 135483794

199852-02-3

Structural Information

Molecular Formula
C20H28N2O3S
SMILES
CCOC(CSC1=NC(=C(C(=O)N1)C(C)C)CC2=CC=CC=C2)OCC
InChI
InChI=1S/C20H28N2O3S/c1-5-24-17(25-6-2)13-26-20-21-16(12-15-10-8-7-9-11-15)18(14(3)4)19(23)22-20/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,22,23)
InChIKey
MOQRSTOQRYZJAY-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.18207 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.18935 190.0
[M+Na]+ 399.17129 195.6
[M-H]- 375.17479 192.1
[M+NH4]+ 394.21589 199.2
[M+K]+ 415.14523 190.3
[M+H-H2O]+ 359.17933 180.5
[M+HCOO]- 421.18027 201.8
[M+CH3COO]- 435.19592 216.7
[M+Na-2H]- 397.15674 187.6
[M]+ 376.18152 195.9
[M]- 376.18262 195.9
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.