CID 56972980

4-chloro-6-(difluoromethyl)-2-(methylthio)pyrimidine

Structural Information

Molecular Formula

C₆H₅ClF₂N₂S

SMILES

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

InChI

InChI=1S/C6H5ClF2N2S/c1-12-6-10-3(5(8)9)2-4(7)11-6/h2,5H,1H3

InChIKey

IHRHHFIDUYHBOD-UHFFFAOYSA-N

Compound name

4-chloro-6-(difluoromethyl)-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 209.983 Da
Monoisotopic Mass: 2.7
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]+	210.990276	132.0
[M+Na]+	232.972218	143.2
[M-H]-	208.975724	131.1
[M+NH4]+	228.016823	150.1
[M+K]+	248.946158	138.7
[M+H-H2O]+	192.980260	124.6
[M+HCOO]-	254.981201	142.0
[M+CH3COO]-	268.996851	183.9
[M+Na-2H]-	230.957666	134.4
[M]+	209.98245142	133.7
[M]-	209.98354858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe