CID 3427298

2-bromo-5-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula

C₇H₄BrClO₄S

SMILES

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

InChI

InChI=1S/C7H4BrClO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

InChIKey

ZZSQGLFOZUQDAM-UHFFFAOYSA-N

Compound name

2-bromo-5-chlorosulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 297.8702 Da
Monoisotopic Mass: 3.1
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]+	298.87748	138.7
[M+Na]+	320.85942	152.9
[M-H]-	296.86292	145.1
[M+NH4]+	315.90402	158.8
[M+K]+	336.83336	139.7
[M+H-H2O]+	280.86746	140.9
[M+HCOO]-	342.86840	149.8
[M+CH3COO]-	356.88405	189.6
[M+Na-2H]-	318.84487	144.6
[M]+	297.86965	161.7
[M]-	297.87075	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe