CID 122150

Saclofen

Structural Information

Molecular Formula

C₉H₁₂ClNO₃S

SMILES

C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl

InChI

InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)

InChIKey

JYLNVJYYQQXNEK-UHFFFAOYSA-N

Compound name

3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 162
References: 12571
Patents: 249.02264 Da
Monoisotopic Mass: -1.7
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]+	250.02992	151.9
[M+Na]+	272.01186	162.1
[M+NH4]+	267.05646	158.9
[M+K]+	287.98580	155.7
[M-H]-	248.01536	152.1
[M+Na-2H]-	269.99731	156.2
[M]+	249.02209	153.9
[M]-	249.02319	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe