CID 1239796

368-54-7

Structural Information

Molecular Formula

C₅H₃F₃N₂OS

SMILES

C1=C(NC(=S)NC1=O)C(F)(F)F

InChI

InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)

InChIKey

YZAOETRYQWFEOY-UHFFFAOYSA-N

Compound name

2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 150
Patents: 195.99182 Da
Monoisotopic Mass: 0.5
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]+	196.99910	139.5
[M+Na]+	218.98104	148.2
[M+NH4]+	214.02564	143.9
[M+K]+	234.95498	142.6
[M-H]-	194.98454	134.3
[M+Na-2H]-	216.96649	142.0
[M]+	195.99127	139.2
[M]-	195.99237	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe