CID 2062253

691887-83-9

Structural Information

Molecular Formula

C₈H₅Cl₂NO₂S

SMILES

C1=CC(=C(C=C1Cl)S(=O)(=O)CC#N)Cl

InChI

InChI=1S/C8H5Cl2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2

InChIKey

IRJNWLRPOROPQA-UHFFFAOYSA-N

Compound name

2-(2,5-dichlorophenyl)sulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 248.9418 Da
Monoisotopic Mass: 2.2
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]+	249.94908	154.1
[M+Na]+	271.93102	167.6
[M-H]-	247.93452	158.8
[M+NH4]+	266.97562	172.0
[M+K]+	287.90496	161.8
[M+H-H2O]+	231.93906	144.7
[M+HCOO]-	293.94000	161.2
[M+CH3COO]-	307.95565	198.4
[M+Na-2H]-	269.91647	157.0
[M]+	248.94125	154.7
[M]-	248.94235	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe