CID 519355

170449-34-0

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

C1=CC=NC(=C1)S(=O)(=O)CC#N

InChI

InChI=1S/C7H6N2O2S/c8-4-6-12(10,11)7-3-1-2-5-9-7/h1-3,5H,6H2

InChIKey

SAKACXZDAJXBCI-UHFFFAOYSA-N

Compound name

2-pyridin-2-ylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 182.015 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]+	183.02228	142.2
[M+Na]+	205.00422	153.2
[M-H]-	181.00772	145.0
[M+NH4]+	200.04882	159.3
[M+K]+	220.97816	150.7
[M+H-H2O]+	165.01226	129.5
[M+HCOO]-	227.01320	156.7
[M+CH3COO]-	241.02885	188.5
[M+Na-2H]-	202.98967	147.6
[M]+	182.01445	139.5
[M]-	182.01555	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe