CID 589922

175137-62-9

Structural Information

Molecular Formula

C₆H₅NO₂S₂

SMILES

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

InChI

InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2

InChIKey

JWLFPYPXODBUFB-UHFFFAOYSA-N

Compound name

2-thiophen-2-ylsulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 27
Patents: 186.97617 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]+	187.983446	150.5
[M+Na]+	209.965388	162.7
[M-H]-	185.968894	155.4
[M+NH4]+	205.009993	170.8
[M+K]+	225.939328	159.7
[M+H-H2O]+	169.973430	139.2
[M+HCOO]-	231.974371	161.9
[M+CH3COO]-	245.990021	187.9
[M+Na-2H]-	207.950836	151.9
[M]+	186.97562142	149.0
[M]-	186.97671858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe