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]+ 321.090346 171.3
[M+Na]+ 343.072288 178.2
[M-H]- 319.075794 176.0
[M+NH4]+ 338.116893 184.0
[M+K]+ 359.046228 173.0
[M+H-H2O]+ 303.080330 163.8
[M+HCOO]- 365.081271 187.9
[M+CH3COO]- 379.096921 206.4
[M+Na-2H]- 341.057736 172.6
[M]+ 320.08252142 171.2
[M]- 320.08361858 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.