CID 17865552

Sodium (4-bromophenyl)methanesulfinate

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

C1=CC(=CC=C1CS(=O)O)Br

InChI

InChI=1S/C7H7BrO2S/c8-7-3-1-6(2-4-7)5-11(9)10/h1-4H,5H2,(H,9,10)

InChIKey

MEZVXMYYEFEABC-UHFFFAOYSA-N

Compound name

(4-bromophenyl)methanesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 233.93501 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]+	234.942286	131.0
[M+Na]+	256.924228	143.2
[M-H]-	232.927734	136.7
[M+NH4]+	251.968833	152.6
[M+K]+	272.898168	131.5
[M+H-H2O]+	216.932270	131.9
[M+HCOO]-	278.933211	147.0
[M+CH3COO]-	292.948861	182.3
[M+Na-2H]-	254.909676	136.6
[M]+	233.93446142	151.0
[M]-	233.93555858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe