CID 59169929

848141-13-9

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C7H6N2O2S/c1-12(10,11)7-3-2-6(4-8)9-5-7/h2-3,5H,1H3

InChIKey

WGTUUPXIIZIOLR-UHFFFAOYSA-N

Compound name

5-methylsulfonylpyridine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 182.015 Da
Monoisotopic Mass: 0.1
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]+	183.022276	141.7
[M+Na]+	205.004218	153.4
[M-H]-	181.007724	144.8
[M+NH4]+	200.048823	159.1
[M+K]+	220.978158	151.1
[M+H-H2O]+	165.012260	129.3
[M+HCOO]-	227.013201	156.2
[M+CH3COO]-	241.028851	189.5
[M+Na-2H]-	202.989666	146.6
[M]+	182.01445142	139.3
[M]-	182.01554858	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe