CID 80786

2,4,5-trichlorobenzenesulfonic acid

Structural Information

Molecular Formula

C₆H₃Cl₃O₃S

SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)S(=O)(=O)O

InChI

InChI=1S/C6H3Cl3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12)

InChIKey

LEDKKDPOPIKMSZ-UHFFFAOYSA-N

Compound name

2,4,5-trichlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1330
Patents: 259.88684 Da
Monoisotopic Mass: 2.6
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]+	260.89412	141.3
[M+Na]+	282.87606	153.3
[M-H]-	258.87956	144.0
[M+NH4]+	277.92066	159.9
[M+K]+	298.85000	147.4
[M+H-H2O]+	242.88410	140.0
[M+HCOO]-	304.88504	144.7
[M+CH3COO]-	318.90069	186.1
[M+Na-2H]-	280.86151	144.2
[M]+	259.88629	146.5
[M]-	259.88739	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe