CID 14958217

Sodium 3-chlorobenzene-1-sulfinate

Structural Information

Molecular Formula

C₆H₅ClO₂S

SMILES

C1=CC(=CC(=C1)Cl)S(=O)O

InChI

InChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)

InChIKey

YIMNROYUOVFUDO-UHFFFAOYSA-N

Compound name

3-chlorobenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 175.96988 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]+	176.977156	127.8
[M+Na]+	198.959098	137.7
[M-H]-	174.962604	131.1
[M+NH4]+	194.003703	148.9
[M+K]+	214.933038	133.7
[M+H-H2O]+	158.967140	124.1
[M+HCOO]-	220.968081	141.7
[M+CH3COO]-	234.983731	172.6
[M+Na-2H]-	196.944546	131.6
[M]+	175.96933142	130.7
[M]-	175.97042858	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe