CID 1540618

51482-41-8

Structural Information

Molecular Formula

C₈H₁₂N₂OS

SMILES

CCCC1=C(NC(=S)NC1=O)C

InChI

InChI=1S/C8H12N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h3-4H2,1-2H3,(H2,9,10,11,12)

InChIKey

XZVYOSIHDWNKKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 184.06703 Da
Monoisotopic Mass: 1.3
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]+	185.074306	136.6
[M+Na]+	207.056248	147.2
[M-H]-	183.059754	135.8
[M+NH4]+	202.100853	153.9
[M+K]+	223.030188	141.5
[M+H-H2O]+	167.064290	130.8
[M+HCOO]-	229.065231	151.1
[M+CH3COO]-	243.080881	176.2
[M+Na-2H]-	205.041696	138.7
[M]+	184.06648142	136.7
[M]-	184.06757858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe