CID 135410006

16097-62-4

Structural Information

Molecular Formula

C₆H₅F₃N₂OS

SMILES

CSC1=NC(=CC(=O)N1)C(F)(F)F

InChI

InChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)

InChIKey

BRLPDRZKOMZVOY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 210.00746 Da
Monoisotopic Mass: 1.1
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]+	211.01474	143.9
[M+Na]+	232.99668	152.9
[M+NH4]+	228.04128	148.8
[M+K]+	248.97062	146.9
[M-H]-	209.00018	139.4
[M+Na-2H]-	230.98213	146.8
[M]+	210.00691	144.0
[M]-	210.00801	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe