CID 3017112

Sodium 3-(4-aminophenoxy)propanesulphonate

Structural Information

Molecular Formula
C9H13NO4S
SMILES
C1=CC(=CC=C1N)OCCCS(=O)(=O)O
InChI
InChI=1S/C9H13NO4S/c10-8-2-4-9(5-3-8)14-6-1-7-15(11,12)13/h2-5H,1,6-7,10H2,(H,11,12,13)
InChIKey
SJXOKEWEWDWXDS-UHFFFAOYSA-N
Compound name
3-(4-aminophenoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

231.05653 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.063806 147.6
[M+Na]+ 254.045748 155.0
[M-H]- 230.049254 149.5
[M+NH4]+ 249.090353 164.7
[M+K]+ 270.019688 151.8
[M+H-H2O]+ 214.053790 141.5
[M+HCOO]- 276.054731 165.3
[M+CH3COO]- 290.070381 185.0
[M+Na-2H]- 252.031196 151.6
[M]+ 231.05598142 150.0
[M]- 231.05707858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.