CID 78717

79326-93-5

Structural Information

Molecular Formula

C₆H₅BrO₃S

SMILES

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

InChI

InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)

InChIKey

PXACTUVBBMDKRW-UHFFFAOYSA-N

Compound name

4-bromobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 25472
Patents: 235.91428 Da
Monoisotopic Mass: 1.5
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]+	236.92156	129.8
[M+Na]+	258.90350	143.1
[M-H]-	234.90700	135.8
[M+NH4]+	253.94810	151.3
[M+K]+	274.87744	131.4
[M+H-H2O]+	218.91154	131.1
[M+HCOO]-	280.91248	146.0
[M+CH3COO]-	294.92813	180.1
[M+Na-2H]-	256.88895	137.6
[M]+	235.91373	150.2
[M]-	235.91483	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe