CID 487095

3-[4-(4-aminophenyl)sulfonylanilino]propanoic acid

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCCC(=O)O
InChI
InChI=1S/C15H16N2O4S/c16-11-1-5-13(6-2-11)22(20,21)14-7-3-12(4-8-14)17-10-9-15(18)19/h1-8,17H,9-10,16H2,(H,18,19)
InChIKey
FGLPNQDFTUURHK-UHFFFAOYSA-N
Compound name
3-[4-(4-aminophenyl)sulfonylanilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.08307 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 170.7
[M+Na]+ 343.07229 176.7
[M-H]- 319.07579 175.5
[M+NH4]+ 338.11689 183.4
[M+K]+ 359.04623 171.8
[M+H-H2O]+ 303.08033 162.9
[M+HCOO]- 365.08127 188.1
[M+CH3COO]- 379.09692 205.6
[M+Na-2H]- 341.05774 173.7
[M]+ 320.08252 171.1
[M]- 320.08362 171.1
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.