CID 77264

3687-13-6

Structural Information

Molecular Formula

C₇H₆Cl₂O₃S

SMILES

CS(=O)(=O)OC1=C(C=C(C=C1)Cl)Cl

InChI

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

InChIKey

HWTBOKMYXXIASI-UHFFFAOYSA-N

Compound name

(2,4-dichlorophenyl) methanesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 69
Patents: 239.94147 Da
Monoisotopic Mass: 2.8
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