CID 565732

2-(4-fluorobenzenesulfonyl)acetonitrile

Structural Information

Molecular Formula

C₈H₆FNO₂S

SMILES

C1=CC(=CC=C1F)S(=O)(=O)CC#N

InChI

InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2

InChIKey

WBXJZTLPEMITJL-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)sulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 199.01033 Da
Monoisotopic Mass: 1.0
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]+	200.01761	144.0
[M+Na]+	221.99955	155.5
[M-H]-	198.00305	147.2
[M+NH4]+	217.04415	162.0
[M+K]+	237.97349	152.4
[M+H-H2O]+	182.00759	131.5
[M+HCOO]-	244.00853	158.6
[M+CH3COO]-	258.02418	192.2
[M+Na-2H]-	219.98500	148.0
[M]+	199.00978	140.6
[M]-	199.01088	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe