CID 134346

N-ethyl-n-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt

Structural Information

Molecular Formula
C13H21NO6S
SMILES
CCN(CC(CS(=O)(=O)O)O)C1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C13H21NO6S/c1-4-14(8-11(15)9-21(16,17)18)10-5-12(19-2)7-13(6-10)20-3/h5-7,11,15H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKey
BTIDJAQNJLWPTI-UHFFFAOYSA-N
Compound name
3-(N-ethyl-3,5-dimethoxyanilino)-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2065
Patents

319.10895 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11623 169.8
[M+Na]+ 342.09817 175.0
[M-H]- 318.10167 171.8
[M+NH4]+ 337.14277 183.4
[M+K]+ 358.07211 173.8
[M+H-H2O]+ 302.10621 162.9
[M+HCOO]- 364.10715 185.1
[M+CH3COO]- 378.12280 205.0
[M+Na-2H]- 340.08362 170.8
[M]+ 319.10840 176.7
[M]- 319.10950 176.7
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