CID 58229315

Sodium 4-bromo-3-chlorobenzene-1-sulfinate

Structural Information

Molecular Formula

C₆H₄BrClO₂S

SMILES

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

InChI

InChI=1S/C6H4BrClO2S/c7-5-2-1-4(11(9)10)3-6(5)8/h1-3H,(H,9,10)

InChIKey

WTJNWPDPDKVJAC-UHFFFAOYSA-N

Compound name

4-bromo-3-chlorobenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.88039 Da
Monoisotopic Mass: 2.4
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]+	254.887666	129.6
[M+Na]+	276.869608	143.9
[M-H]-	252.873114	135.9
[M+NH4]+	271.914213	151.7
[M+K]+	292.843548	130.6
[M+H-H2O]+	236.877650	131.9
[M+HCOO]-	298.878591	141.7
[M+CH3COO]-	312.894241	184.2
[M+Na-2H]-	274.855056	135.0
[M]+	253.87984142	151.4
[M]-	253.88093858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe