CID 2725680

29113-41-5

Structural Information

Molecular Formula

C₉H₁₄N₂OS

SMILES

CCCCC1=C(NC(=S)NC1=O)C

InChI

InChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)

InChIKey

CTHUKFGHEPDDJE-UHFFFAOYSA-N

Compound name

5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 17
Patents: 198.08269 Da
Monoisotopic Mass: 1.9
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]+	199.08997	141.0
[M+Na]+	221.07191	151.1
[M-H]-	197.07541	140.0
[M+NH4]+	216.11651	157.6
[M+K]+	237.04585	145.2
[M+H-H2O]+	181.07995	134.9
[M+HCOO]-	243.08089	155.2
[M+CH3COO]-	257.09654	179.2
[M+Na-2H]-	219.05736	142.6
[M]+	198.08214	141.4
[M]-	198.08324	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe