CID 6365842

83285-27-2

Structural Information

Molecular Formula

C₉H₅Cl₂NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)/C(=C(/C#N)\Cl)/Cl

InChI

InChI=1S/C9H5Cl2NO2S/c10-8(6-12)9(11)15(13,14)7-4-2-1-3-5-7/h1-5H/b9-8-

InChIKey

PHKFZNHKWSVWNM-HJWRWDBZSA-N

Compound name

(E)-3-(benzenesulfonyl)-2,3-dichloroprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 260.9418 Da
Monoisotopic Mass: 2.7
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]+	261.949076	160.1
[M+Na]+	283.931018	171.6
[M-H]-	259.934524	164.2
[M+NH4]+	278.975623	176.9
[M+K]+	299.904958	165.6
[M+H-H2O]+	243.939060	150.3
[M+HCOO]-	305.940001	165.3
[M+CH3COO]-	319.955651	199.0
[M+Na-2H]-	281.916466	161.7
[M]+	260.94125142	158.8
[M]-	260.94234858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe