CID 17833015

89520-70-7

Structural Information

Molecular Formula

C₆H₅BrO₂S

SMILES

C1=CC(=CC(=C1)Br)S(=O)O

InChI

InChI=1S/C6H5BrO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)

InChIKey

XZAHIVMEYRETEK-UHFFFAOYSA-N

Compound name

3-bromobenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 219.91936 Da
Monoisotopic Mass: 1.8
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]+	220.926636	126.5
[M+Na]+	242.908578	139.1
[M-H]-	218.912084	132.4
[M+NH4]+	237.953183	148.6
[M+K]+	258.882518	127.7
[M+H-H2O]+	202.916620	127.6
[M+HCOO]-	264.917561	142.8
[M+CH3COO]-	278.933211	179.5
[M+Na-2H]-	240.894026	132.6
[M]+	219.91881142	146.2
[M]-	219.91990858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe