CID 76161

2891-17-0

Structural Information

Molecular Formula

C₆H₃Cl₃O₄S₂

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)S(=O)(=O)Cl)Cl

InChI

InChI=1S/C6H3Cl3O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H

InChIKey

ZADVSJRCRBFCTK-UHFFFAOYSA-N

Compound name

4-chlorobenzene-1,3-disulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 307.85382 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]+	308.86110	153.2
[M+Na]+	330.84304	164.3
[M-H]-	306.84654	157.3
[M+NH4]+	325.88764	170.1
[M+K]+	346.81698	158.2
[M+H-H2O]+	290.85108	151.6
[M+HCOO]-	352.85202	151.9
[M+CH3COO]-	366.86767	192.7
[M+Na-2H]-	328.82849	156.1
[M]+	307.85327	159.5
[M]-	307.85437	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe