CID 77336

3740-18-9

Structural Information

Molecular Formula

C₇H₃Cl₃O₄S

SMILES

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

InChI

InChI=1S/C7H3Cl3O4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)

InChIKey

MPUNAIYDVXJQBJ-UHFFFAOYSA-N

Compound name

2,4-dichloro-5-chlorosulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 81
Patents: 287.88177 Da
Monoisotopic Mass: 2.7
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]+	288.889046	145.8
[M+Na]+	310.870988	157.1
[M-H]-	286.874494	148.5
[M+NH4]+	305.915593	163.1
[M+K]+	326.844928	151.6
[M+H-H2O]+	270.879030	144.5
[M+HCOO]-	332.879971	148.5
[M+CH3COO]-	346.895621	190.9
[M+Na-2H]-	308.856436	147.6
[M]+	287.88122142	151.7
[M]-	287.88231858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe