CID 22501399

2389-73-3

Structural Information

Molecular Formula

C₇H₆Cl₂O₂S

SMILES

C1=CC(=CC=C1CCl)S(=O)(=O)Cl

InChI

InChI=1S/C7H6Cl2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2

InChIKey

JXVJGPMIPPKYAS-UHFFFAOYSA-N

Compound name

4-(chloromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 223.94655 Da
Monoisotopic Mass: 2.3
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]+	224.953826	138.5
[M+Na]+	246.935768	149.5
[M-H]-	222.939274	142.8
[M+NH4]+	241.980373	158.9
[M+K]+	262.909708	144.2
[M+H-H2O]+	206.943810	135.5
[M+HCOO]-	268.944751	148.2
[M+CH3COO]-	282.960401	181.6
[M+Na-2H]-	244.921216	143.3
[M]+	223.94600142	143.9
[M]-	223.94709858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe