CID 13289225

2-(methylsulphonyl)pyrimidine

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C5H6N2O2S/c1-10(8,9)5-6-3-2-4-7-5/h2-4H,1H3

InChIKey

OIGXNHYFKZCTCH-UHFFFAOYSA-N

Compound name

2-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1094
Patents: 158.015 Da
Monoisotopic Mass: -0.2
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]+	159.022276	128.1
[M+Na]+	181.004218	138.5
[M-H]-	157.007724	129.9
[M+NH4]+	176.048823	147.0
[M+K]+	196.978158	136.3
[M+H-H2O]+	141.012260	121.9
[M+HCOO]-	203.013201	145.5
[M+CH3COO]-	217.028851	171.2
[M+Na-2H]-	178.989666	135.4
[M]+	158.01445142	130.6
[M]-	158.01554858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe