CID 135408761

3019-18-9

Structural Information

Molecular Formula

C₇H₁₀N₂OS

SMILES

CCSC1=NC(=CC(=O)N1)C

InChI

InChI=1S/C7H10N2OS/c1-3-11-7-8-5(2)4-6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)

InChIKey

GWLLWUMNUBVQDE-UHFFFAOYSA-N

Compound name

2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 25
Patents: 170.05139 Da
Monoisotopic Mass: 1.0
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]+	171.05867	132.3
[M+Na]+	193.04061	142.6
[M-H]-	169.04411	132.7
[M+NH4]+	188.08521	150.6
[M+K]+	209.01455	138.8
[M+H-H2O]+	153.04865	126.1
[M+HCOO]-	215.04959	148.6
[M+CH3COO]-	229.06524	175.3
[M+Na-2H]-	191.02606	136.2
[M]+	170.05084	134.3
[M]-	170.05194	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe