CID 152819

54970-72-8

Structural Information

Molecular Formula

C₆H₄Cl₂O₄S

SMILES

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

InChI

InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)

InChIKey

LWKJNIMGNUTZOO-UHFFFAOYSA-N

Compound name

3,5-dichloro-2-hydroxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 24
References: 1428
Patents: 241.92073 Da
Monoisotopic Mass: 2.1
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]+	242.92801	138.3
[M+Na]+	264.90995	150.0
[M-H]-	240.91345	140.6
[M+NH4]+	259.95455	156.9
[M+K]+	280.88389	144.4
[M+H-H2O]+	224.91799	136.4
[M+HCOO]-	286.91893	145.8
[M+CH3COO]-	300.93458	180.2
[M+Na-2H]-	262.89540	142.0
[M]+	241.92018	143.3
[M]-	241.92128	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe