CID 10492727

Schembl6086721

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

CCC1=C(NC(=O)NC1=O)SC2=CC(=CC(=C2)C)C

InChI

InChI=1S/C14H16N2O2S/c1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3,(H2,15,16,17,18)

InChIKey

KNGPWBDWLKEHMI-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 276.09326 Da
Monoisotopic Mass: 2.8
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]+	277.100536	160.9
[M+Na]+	299.082478	171.9
[M-H]-	275.085984	163.5
[M+NH4]+	294.127083	174.5
[M+K]+	315.056418	164.6
[M+H-H2O]+	259.090520	153.5
[M+HCOO]-	321.091461	175.2
[M+CH3COO]-	335.107111	194.7
[M+Na-2H]-	297.067926	161.5
[M]+	276.09271142	162.9
[M]-	276.09380858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe