CID 165993783

2-chloromethanesulfonylpyrimidine

Structural Information

Molecular Formula

C₅H₅ClN₂O₂S

SMILES

C1=CN=C(N=C1)S(=O)(=O)CCl

InChI

InChI=1S/C5H5ClN2O2S/c6-4-11(9,10)5-7-2-1-3-8-5/h1-3H,4H2

InChIKey

NNFZBCSPDUSCDI-UHFFFAOYSA-N

Compound name

2-(chloromethylsulfonyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 191.97603 Da
Monoisotopic Mass: 0.5
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	132.9
[M+Na]+	214.965248	143.7
[M-H]-	190.968754	134.6
[M+NH4]+	210.009853	151.2
[M+K]+	230.939188	140.0
[M+H-H2O]+	174.973290	127.3
[M+HCOO]-	236.974231	145.6
[M+CH3COO]-	250.989881	175.1
[M+Na-2H]-	212.950696	139.8
[M]+	191.97548142	137.0
[M]-	191.97657858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe