CID 3552

Halazone

Structural Information

Molecular Formula

C₇H₅Cl₂NO₄S

SMILES

C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl

InChI

InChI=1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)

InChIKey

XPDVQPODLRGWPL-UHFFFAOYSA-N

Compound name

4-(dichlorosulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 21
References: 1187
Patents: 268.93164 Da
Monoisotopic Mass: 1.6
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]+	269.938916	146.2
[M+Na]+	291.920858	155.5
[M-H]-	267.924364	150.5
[M+NH4]+	286.965463	164.0
[M+K]+	307.894798	151.6
[M+H-H2O]+	251.928900	142.9
[M+HCOO]-	313.929841	155.6
[M+CH3COO]-	327.945491	191.3
[M+Na-2H]-	289.906306	149.9
[M]+	268.93109142	152.1
[M]-	268.93218858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe