CID 1564

2-hydroxysaclofen

Structural Information

Molecular Formula

C₉H₁₂ClNO₄S

SMILES

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

InChI

InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)

InChIKey

WBSMZVIMANOCNX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 163
References: 214
Patents: 265.01755 Da
Monoisotopic Mass: -2.8
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]+	266.02483	153.4
[M+Na]+	288.00677	161.3
[M-H]-	264.01027	154.3
[M+NH4]+	283.05137	169.4
[M+K]+	303.98071	156.1
[M+H-H2O]+	248.01481	149.4
[M+HCOO]-	310.01575	163.6
[M+CH3COO]-	324.03140	186.9
[M+Na-2H]-	285.99222	157.9
[M]+	265.01700	155.5
[M]-	265.01810	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe