CID 248063

16097-63-5

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: 170
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]+	228.98087	143.7
[M+Na]+	250.96281	154.2
[M+NH4]+	246.00741	149.9
[M+K]+	266.93675	147.0
[M-H]-	226.96631	140.4
[M+Na-2H]-	248.94826	147.9
[M]+	227.97304	144.8
[M]-	227.97414	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe