CID 453145

E-epu-dm

Structural Information

Molecular Formula

C₁₇H₂₂N₂O₃S

SMILES

CCC1=C(N(C(=O)NC1=O)COCC)SC2=CC(=CC(=C2)C)C

InChI

InChI=1S/C17H22N2O3S/c1-5-14-15(20)18-17(21)19(10-22-6-2)16(14)23-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,18,20,21)

InChIKey

BXAUKCWSBUACBG-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenyl)sulfanyl-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 334.1351 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.14238	176.7
[M+Na]+	357.12432	187.2
[M-H]-	333.12782	180.4
[M+NH4]+	352.16892	188.7
[M+K]+	373.09826	180.9
[M+H-H2O]+	317.13236	168.2
[M+HCOO]-	379.13330	191.6
[M+CH3COO]-	393.14895	209.4
[M+Na-2H]-	355.10977	175.6
[M]+	334.13455	183.3
[M]-	334.13565	183.3

Literature stripe

literature stripe

Patent stripe

patents stripe