CID 248063

4-chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine

Structural Information

Molecular Formula

C₆H₄ClF₃N₂S

SMILES

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

InChI

InChI=1S/C6H4ClF3N2S/c1-13-5-11-3(6(8,9)10)2-4(7)12-5/h2H,1H3

InChIKey

GOORQLLDZBAQIW-UHFFFAOYSA-N

Compound name

4-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 178
Patents: 227.97359 Da
Monoisotopic Mass: 2.9
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]+	228.980866	136.2
[M+Na]+	250.962808	148.1
[M-H]-	226.966314	134.2
[M+NH4]+	246.007413	153.7
[M+K]+	266.936748	143.1
[M+H-H2O]+	210.970850	128.1
[M+HCOO]-	272.971791	144.6
[M+CH3COO]-	286.987441	185.5
[M+Na-2H]-	248.948256	139.7
[M]+	227.97304142	136.7
[M]-	227.97413858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe