CID 254751

4-chloro-6-(methylsulfonyl)pyrimidine

Structural Information

Molecular Formula

C₅H₅ClN₂O₂S

SMILES

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

InChI

InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-2-4(6)7-3-8-5/h2-3H,1H3

InChIKey

LNJVTFNEAPYZIU-UHFFFAOYSA-N

Compound name

4-chloro-6-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 191.97603 Da
Monoisotopic Mass: 0.7
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]+	192.98331	136.5
[M+Na]+	214.96525	150.1
[M+NH4]+	210.00985	144.3
[M+K]+	230.93919	142.6
[M-H]-	190.96875	136.4
[M+Na-2H]-	212.95070	142.7
[M]+	191.97548	139.1
[M]-	191.97658	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe