CID 132668

Methyldichlorobenzene sulfonate

Structural Information

Molecular Formula

C₇H₆Cl₂O₃S

SMILES

COS(=O)(=O)C1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C7H6Cl2O3S/c1-12-13(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3

InChIKey

LPOZFGQJZQYOBJ-UHFFFAOYSA-N

Compound name

methyl 2,5-dichlorobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 63
Patents: 239.94147 Da
Monoisotopic Mass: 2.5
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]+	240.948746	140.6
[M+Na]+	262.930688	152.3
[M-H]-	238.934194	145.3
[M+NH4]+	257.975293	160.6
[M+K]+	278.904628	147.6
[M+H-H2O]+	222.938730	137.7
[M+HCOO]-	284.939671	150.5
[M+CH3COO]-	298.955321	184.8
[M+Na-2H]-	260.916136	145.0
[M]+	239.94092142	147.8
[M]-	239.94201858	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe