CID 20488479

84434-67-3

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCN(CCCCS(=O)(=O)O)C1=CC=C(C=C1)N
InChI
InChI=1S/C12H20N2O3S/c1-2-14(9-3-4-10-18(15,16)17)12-7-5-11(13)6-8-12/h5-8H,2-4,9-10,13H2,1H3,(H,15,16,17)
InChIKey
JPGJBDBLHLPCNM-UHFFFAOYSA-N
Compound name
4-(4-amino-N-ethylanilino)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

272.11948 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.126756 161.1
[M+Na]+ 295.108698 166.6
[M-H]- 271.112204 163.8
[M+NH4]+ 290.153303 176.9
[M+K]+ 311.082638 163.5
[M+H-H2O]+ 255.116740 154.1
[M+HCOO]- 317.117681 179.0
[M+CH3COO]- 331.133331 200.3
[M+Na-2H]- 293.094146 163.5
[M]+ 272.11893142 163.7
[M]- 272.12002858 163.7
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

patents stripe