CID 14574347

3-ethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

CCC1=CC(=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C8H9ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h3-6H,2H2,1H3

InChIKey

VIVGANIZOCUFFE-UHFFFAOYSA-N

Compound name

3-ethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 204.00117 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]+	205.00845	140.8
[M+Na]+	226.99039	154.3
[M+NH4]+	222.03499	149.8
[M+K]+	242.96433	145.7
[M-H]-	202.99389	142.4
[M+Na-2H]-	224.97584	147.4
[M]+	204.00062	144.0
[M]-	204.00172	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe