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

12582
Patents

249.02264 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02992 149.8
[M+Na]+ 272.01186 157.7
[M-H]- 248.01536 151.9
[M+NH4]+ 267.05646 167.1
[M+K]+ 287.98580 152.8
[M+H-H2O]+ 232.01990 145.3
[M+HCOO]- 294.02084 161.8
[M+CH3COO]- 308.03649 187.5
[M+Na-2H]- 269.99731 152.3
[M]+ 249.02209 152.2
[M]- 249.02319 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe