CID 13016356

13995-64-7

Structural Information

Molecular Formula

C₉H₁₂N₂OS

SMILES

CCC1=NC(=S)C(=C(N1)C)C(=O)C

InChI

InChI=1S/C9H12N2OS/c1-4-7-10-5(2)8(6(3)12)9(13)11-7/h4H2,1-3H3,(H,10,11,13)

InChIKey

VMYIXFZQJDKMSX-UHFFFAOYSA-N

Compound name

1-(2-ethyl-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.06703 Da
Monoisotopic Mass: 0.6
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]+	197.07431	143.5
[M+Na]+	219.05625	156.2
[M+NH4]+	214.10085	150.8
[M+K]+	235.03019	148.5
[M-H]-	195.05975	143.8
[M+Na-2H]-	217.04170	147.9
[M]+	196.06648	145.8
[M]-	196.06758	145.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.