CID 51510

72020-17-8

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N
InChI
InChI=1S/C16H18N2O4S/c17-14-9-12(16(19)20)10-15(23(18,21)22)13(14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8,17H2,(H,19,20)(H2,18,21,22)
InChIKey
ZWWSPTSDFWAAPT-UHFFFAOYSA-N
Compound name
3-amino-4-(3-phenylpropyl)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 175.8
[M+Na]+ 357.08794 185.4
[M+NH4]+ 352.13254 181.0
[M+K]+ 373.06188 179.3
[M-H]- 333.09144 178.0
[M+Na-2H]- 355.07339 181.0
[M]+ 334.09817 177.9
[M]- 334.09927 177.9
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.