CID 15653482

2-chloro-5-methanesulfonylpyrimidine

Structural Information

Molecular Formula

C₅H₅ClN₂O₂S

SMILES

CS(=O)(=O)C1=CN=C(N=C1)Cl

InChI

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

InChIKey

OJBZGBZRCAUPQZ-UHFFFAOYSA-N

Compound name

2-chloro-5-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 191.97603 Da
Monoisotopic Mass: 0.4
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]+	192.983306	132.6
[M+Na]+	214.965248	144.2
[M-H]-	190.968754	134.7
[M+NH4]+	210.009853	151.2
[M+K]+	230.939188	140.5
[M+H-H2O]+	174.973290	127.2
[M+HCOO]-	236.974231	145.2
[M+CH3COO]-	250.989881	176.2
[M+Na-2H]-	212.950696	138.8
[M]+	191.97548142	137.1
[M]-	191.97657858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe