CID 130779481

1807199-55-8

Structural Information

Molecular Formula

C₉H₈ClNO₂S

SMILES

CC1=CC(=CC(=C1S(=O)(=O)Cl)C)C#N

InChI

InChI=1S/C9H8ClNO2S/c1-6-3-8(5-11)4-7(2)9(6)14(10,12)13/h3-4H,1-2H3

InChIKey

PIDAOGJNDDULOA-UHFFFAOYSA-N

Compound name

4-cyano-2,6-dimethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.99643 Da
Monoisotopic Mass: 2.4
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]+	230.003706	151.5
[M+Na]+	251.985648	165.0
[M-H]-	227.989154	156.8
[M+NH4]+	247.030253	170.0
[M+K]+	267.959588	160.5
[M+H-H2O]+	211.993690	141.3
[M+HCOO]-	273.994631	162.7
[M+CH3COO]-	288.010281	198.0
[M+Na-2H]-	249.971096	154.1
[M]+	228.99588142	152.0
[M]-	228.99697858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.