CID 89875712

Sodium 2-bromo-5-fluorobenzene-1-sulfinate

Structural Information

Molecular Formula

C₆H₄BrFO₂S

SMILES

C1=CC(=C(C=C1F)S(=O)O)Br

InChI

InChI=1S/C6H4BrFO2S/c7-5-2-1-4(8)3-6(5)11(9)10/h1-3H,(H,9,10)

InChIKey

DDCYVGPIERJBJG-UHFFFAOYSA-N

Compound name

2-bromo-5-fluorobenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.90994 Da
Monoisotopic Mass: 1.9
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]+	238.91722	129.1
[M+Na]+	260.89916	142.4
[M-H]-	236.90266	133.9
[M+NH4]+	255.94376	150.6
[M+K]+	276.87310	130.5
[M+H-H2O]+	220.90720	129.3
[M+HCOO]-	282.90814	144.3
[M+CH3COO]-	296.92379	183.1
[M+Na-2H]-	258.88461	133.9
[M]+	237.90939	148.0
[M]-	237.91049	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe