CID 239685

4,6-dichloro-2-(methylsulfonyl)pyrimidine

Structural Information

Molecular Formula

C₅H₄Cl₂N₂O₂S

SMILES

CS(=O)(=O)C1=NC(=CC(=N1)Cl)Cl

InChI

InChI=1S/C5H4Cl2N2O2S/c1-12(10,11)5-8-3(6)2-4(7)9-5/h2H,1H3

InChIKey

DROUVIKCNOHKBA-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 602
Patents: 225.93706 Da
Monoisotopic Mass: 1.7
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]+	226.94434	137.2
[M+Na]+	248.92628	149.6
[M-H]-	224.92978	139.0
[M+NH4]+	243.97088	154.9
[M+K]+	264.90022	144.9
[M+H-H2O]+	208.93432	132.6
[M+HCOO]-	270.93526	144.6
[M+CH3COO]-	284.95091	182.1
[M+Na-2H]-	246.91173	142.0
[M]+	225.93651	142.7
[M]-	225.93761	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe