CID 39766

50702-38-0

Structural Information

Molecular Formula

C₆H₄ClIO₂S

SMILES

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

InChI

InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4H

InChIKey

PFIYKHNOMGYTGR-UHFFFAOYSA-N

Compound name

3-iodobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 301.86652 Da
Monoisotopic Mass: 3.1
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]+	302.873796	142.1
[M+Na]+	324.855738	145.8
[M-H]-	300.859244	139.8
[M+NH4]+	319.900343	158.2
[M+K]+	340.829678	147.7
[M+H-H2O]+	284.863780	134.5
[M+HCOO]-	346.864721	152.2
[M+CH3COO]-	360.880371	185.4
[M+Na-2H]-	322.841186	135.6
[M]+	301.86597142	143.6
[M]-	301.86706858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe