CID 126248

5-hydroxysaclofen

Structural Information

Molecular Formula
C9H12ClNO4S
SMILES
C1=CC(=C(C=C1C(CN)CS(=O)(=O)O)O)Cl
InChI
InChI=1S/C9H12ClNO4S/c10-8-2-1-6(3-9(8)12)7(4-11)5-16(13,14)15/h1-3,7,12H,4-5,11H2,(H,13,14,15)
InChIKey
WXHOHMSVHWGLII-UHFFFAOYSA-N
Compound name
3-amino-2-(4-chloro-3-hydroxyphenyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.01755 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02483 152.1
[M+Na]+ 288.00677 160.2
[M-H]- 264.01027 153.2
[M+NH4]+ 283.05137 168.2
[M+K]+ 303.98071 155.1
[M+H-H2O]+ 248.01481 147.9
[M+HCOO]- 310.01575 162.8
[M+CH3COO]- 324.03140 188.5
[M+Na-2H]- 285.99222 153.8
[M]+ 265.01700 154.5
[M]- 265.01810 154.5
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

No patent data available for this compound.