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 171.3
[M+Na]+ 343.07229 178.2
[M-H]- 319.07579 176.0
[M+NH4]+ 338.11689 184.0
[M+K]+ 359.04623 173.0
[M+H-H2O]+ 303.08033 163.8
[M+HCOO]- 365.08127 187.9
[M+CH3COO]- 379.09692 206.4
[M+Na-2H]- 341.05774 172.6
[M]+ 320.08252 171.2
[M]- 320.08362 171.2
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.