CID 169393

Benzenesulfonic acid, 4-(bromomethyl)-, sodium salt (1:1)

Structural Information

Molecular Formula

C₇H₇BrO₃S

SMILES

C1=CC(=CC=C1CBr)S(=O)(=O)O

InChI

InChI=1S/C7H7BrO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2,(H,9,10,11)

InChIKey

DDSXIDHLKARTSS-UHFFFAOYSA-N

Compound name

4-(bromomethyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 138
Patents: 249.92993 Da
Monoisotopic Mass: 1.2
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]+	250.93721	134.3
[M+Na]+	272.91915	147.2
[M-H]-	248.92265	140.1
[M+NH4]+	267.96375	155.3
[M+K]+	288.89309	135.3
[M+H-H2O]+	232.92719	135.4
[M+HCOO]-	294.92813	150.2
[M+CH3COO]-	308.94378	183.0
[M+Na-2H]-	270.90460	141.6
[M]+	249.92938	155.1
[M]-	249.93048	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe