CID 3039515

Brn 2769009

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
C1=CC=C(C=C1)CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N
InChI
InChI=1S/C15H16N2O4S/c16-13-8-11(15(18)19)9-14(22(17,20)21)12(13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2,(H,18,19)(H2,17,20,21)
InChIKey
AFJLEYAFNPASAV-UHFFFAOYSA-N
Compound name
3-amino-4-(2-phenylethyl)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.08307 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 171.5
[M+Na]+ 343.07229 181.3
[M+NH4]+ 338.11689 176.9
[M+K]+ 359.04623 175.5
[M-H]- 319.07579 173.7
[M+Na-2H]- 341.05774 177.0
[M]+ 320.08252 173.7
[M]- 320.08362 173.7
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

No patent data available for this compound.